spec stringlengths 23 23 | dataset stringclasses 1
value | split stringclasses 1
value | smiles stringlengths 9 159 | inchikey stringlengths 27 27 | formula stringlengths 6 14 | precursor_formula stringclasses 0
values | parent_mass float64 | precursor_mz float64 100 776 | adduct stringclasses 2
values | instrument stringclasses 1
value | collision_energy float64 | fold stringclasses 1
value | simulation_challenge bool 1
class | mzs listlengths 1 265 | intensities listlengths 1 265 | fragments listlengths 1 265 | instrument_class stringclasses 1
value | joint_split stringclasses 1
value |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
casmi2016_Challenge-101 | CASMI2016 | casmi_2016 | CN1C=NC2=C1C(=O)N(CCCC(O)=O)C(=O)N2C | WKASGTGXOGALBG-UHFFFAOYSA-N | C11H14N4O4 | null | null | 267.1088 | [M+H]+ | Orbitrap | null | test | false | [
56.0497,
69.0448,
81.0448,
83.024,
83.0604,
87.044,
108.0557,
109.076,
110.0713,
121.0635,
122.0712,
135.0665,
136.0505,
136.0868,
137.0822,
138.0662,
149.0824,
150.0663,
150.1026,
154.0612,
162.0898,
163.0615,
165.077,
178.0977,
180.0639,
181.072,
193.0721,
205... | [
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0.006380117573072634,
0.0013880321932671414,
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0.0011271494542599621,
0.006818744116714217,
0.001210927807110697,
0.00833581531850488,
0... | [
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"C7H6N4O",
"C7H8N4O",
"C9H11N3O",
"C7H7N4O2",
"C7H... | Orbitrap | casmi_2016 |
casmi2016_Challenge-102 | CASMI2016 | casmi_2016 | [O-][N+](=O)c1cc[n+]([O-])c2ccccc12 | YHQDZJICGQWFHK-UHFFFAOYSA-N | C9H6N2O3 | null | null | 191.0451 | [M+H]+ | Orbitrap | null | test | false | [
53.0388,
66.0465,
77.0386,
89.0385,
90.0464,
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132.0444,
133.0522,
134.0238,
144.0444,
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148.0392,
1... | [
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0.... | [
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"C6H4",
"C7H4",
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"C6H4N",
"C6H6N",
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"C7H4O",
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"C7H5NO",
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"C8H6NO",
"C7H3NO2",
"C9H5NO",
"C9H6NO",
"C8H5NO2",
"C8H6NO2",
... | Orbitrap | casmi_2016 |
casmi2016_Challenge-103 | CASMI2016 | casmi_2016 | NC(=O)\C=C\C1=CC=CC=C1 | APEJMQOBVMLION-VOTSOKGWSA-N | C9H9NO | null | null | 148.0757 | [M+H]+ | Orbitrap | null | test | false | [
77.0388,
79.0542,
95.0491,
102.0462,
103.0542,
105.0698,
106.0651,
130.0652,
131.0491,
148.0756
] | [
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0.012936695836382217,
0.0025771416059939736,
1,
0.39499094604554297
] | [
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"C8H5",
"C8H6",
"C8H8",
"C7H7N",
"C9H7N",
"C9H6O",
"C9H9NO"
] | Orbitrap | casmi_2016 |
casmi2016_Challenge-104 | CASMI2016 | casmi_2016 | OS(=O)(=O)C1=NC2=CC=CC=C2S1 | ZCXGMSGCBDSEOY-UHFFFAOYSA-N | C7H5NO3S2 | null | null | 215.9784 | [M+H]+ | Orbitrap | null | test | false | [
68.0496,
78.0339,
82.995,
90.0338,
92.0495,
94.995,
96.0444,
98.006,
106.0287,
106.995,
108.998,
109.0107,
110.0059,
114.9671,
122.0059,
124.0216,
124.0393,
134.0059,
135.0134,
136.0213,
138.0008,
141.978,
150.0011,
151.0086,
152.0165,
153.978,
169.9729,
215.978... | [
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0.0111420776987494,
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0.006732708800793395,
0.001759360026850889,
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0.0025865817332066947,
0.0011914071089144244,
0.008717804333244202,
0.0068216220423963,
0.0117... | [
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"C6H3N",
"C6H5N",
"C5H2S",
"C5H5NO",
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"C6H3NO",
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"C5H3NS",
"C4H2S2",
"C6H3NS",
"C6H5NS",
"C6H5NO2",
"C7H3NS",
"C7H4NS",
"C7H5NS",
"C6H3NOS",
"C5H3NS2",
"C7H3NOS",
"C7H4NOS",
"C7H5NOS",
"C6H3NS2",
"C6H3... | Orbitrap | casmi_2016 |
casmi2016_Challenge-105 | CASMI2016 | casmi_2016 | CC1=C(CCN2CCC(CC2)c2noc3cc(F)ccc23)C(=O)N2CCCCC2=N1 | RAPZEAPATHNIPO-UHFFFAOYSA-N | C23H27FN4O2 | null | null | 411.2191 | [M+H]+ | Orbitrap | null | test | false | [
67.0543,
69.0335,
82.0651,
107.0728,
110.06,
148.112,
150.0788,
163.0867,
163.1229,
191.1178,
411.2191
] | [
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0.0011246759958080759,
0.0032332332782889542,
0.0051463151531453664,
1,
0.45644216287156925
] | [
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"C5H7N",
"C2H7FN4",
"C6H7NO",
"C10H13N",
"C8H9N2O",
"C9H10N2O",
"C10H14N2",
"C11H14N2O",
"C23H27FN4O2"
] | Orbitrap | casmi_2016 |
casmi2016_Challenge-106 | CASMI2016 | casmi_2016 | CN(CC1=Nc2c(N)nc(N)nc2NC1=O)c1ccc(cc1)C(=O)NC(CCC(O)=O)C(O)=O | HODZDDDNGRLGSI-UHFFFAOYSA-N | C20H22N8O6 | null | null | 471.1735 | [M+H]+ | Orbitrap | null | test | false | [
106.04,
118.0651,
121.0508,
122.0462,
134.06,
146.06,
148.0617,
149.0459,
158.06,
163.0726,
165.052,
174.041,
186.0553,
191.0676,
210.0778,
254.1036,
265.0832,
268.1303,
279.099,
280.0941,
281.1021,
282.0984,
293.0776,
296.1257,
298.1413,
324.1205,
471.1746
] | [
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0.016206512823480044,
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... | [
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"C6H4N4O",
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"C5H4N6O",
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"C13H13N7",
"C14H10N6O",
"C13H9N7O",
"C14H16O6",
"C14H11N5O2",
"C14H8N6O2",
"C15H19O6",
... | Orbitrap | casmi_2016 |
casmi2016_Challenge-107 | CASMI2016 | casmi_2016 | Oc1ccc(cc1)S(=O)(=O)c1ccc(O)cc1 | VPWNQTHUCYMVMZ-UHFFFAOYSA-N | C12H10O4S | null | null | 251.0373 | [M+H]+ | Orbitrap | null | test | false | [
55.018,
65.0387,
68.9972,
69.0336,
71.0128,
79.0179,
81.0335,
93.0334,
94.0413,
97.0284,
109.0284,
110.0363,
111.0441,
122.0367,
141.0002,
156.9954,
251.0372
] | [
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0.0021656111468792835,
0.2836940640617189,
0.0065653300028963,
0.22984590579462838,
0.003238... | [
"C3H2O",
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"C5H2O",
"C5H4O",
"C6H4O",
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"C6H4O2",
"C6H5O2",
"C6H6O2",
"C7H5O2",
"C6H4O2S",
"C6H4O3S",
"C12H10O4S"
] | Orbitrap | casmi_2016 |
casmi2016_Challenge-108 | CASMI2016 | casmi_2016 | ClC1=CC2=C(C=C1)N(C1CCN(CCCN3C(=O)NC4=C3C=CC=C4)CC1)C(=O)N2 | FGXWKSZFVQUSTL-UHFFFAOYSA-N | C22H24ClN5O2 | null | null | 426.1691 | [M+H]+ | Orbitrap | null | test | false | [
84.0808,
98.0965,
119.0604,
124.1121,
134.0474,
147.0552,
172.063,
175.0866,
207.032,
235.0634,
252.0898,
256.1447,
258.1601,
292.1215,
426.1691
] | [
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1,
0.005642517984615193,
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0.012234446772253074,
0.002016861940808059,
0.004136506415419937,
0.0024938769390752042,
... | [
"C5H9N",
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"C7H6N2",
"C8H13N",
"C7H5N2O",
"C8H6N2O",
"C10H7N2O",
"C10H10N2O",
"C10H7ClN2O",
"C12H11ClN2O",
"C12H14ClN3O",
"C12H20ClN4",
"C15H19N3O",
"C15H18ClN3O",
"C22H24ClN5O2"
] | Orbitrap | casmi_2016 |
casmi2016_Challenge-109 | CASMI2016 | casmi_2016 | CN1c2ncn(C)c2C(=O)N(CCCCC(C)=O)C1=O | BYPFEZZEUUWMEJ-UHFFFAOYSA-N | C13H18N4O3 | null | null | 279.1452 | [M+H]+ | Orbitrap | null | test | false | [
67.0292,
69.0448,
79.0543,
81.0698,
83.0604,
96.0557,
99.0805,
108.0556,
110.0713,
112.0869,
135.0665,
137.0822,
138.0662,
149.0235,
156.0768,
163.0613,
181.072,
193.0722,
221.1038,
279.1453
] | [
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0.034961957982006804,
0.00945136336068017,
0.020289508470010827,
0.19628934178860363,
0.00171220... | [
"C3H2N2",
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"C6H6",
"C6H8",
"C4H6N2",
"C4H5N3",
"C6H10O",
"C5H5N3",
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"C5H9N3",
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"C8H4O3",
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"C7H6N4O",
"C7H8N4O2",
"C8H8N4O2",
"C10H12N4O2",
"C13H18N4O3"
] | Orbitrap | casmi_2016 |
casmi2016_Challenge-110 | CASMI2016 | casmi_2016 | CC12CC(O)C3(F)C(CCC4=CC(=O)C=CC34C)C1CC(O)C2(O)C(=O)CO | GFNANZIMVAIWHM-UHFFFAOYSA-N | C21H27FO6 | null | null | 395.1864 | [M+H]+ | Orbitrap | null | test | false | [
53.0388,
55.0181,
55.0544,
57.0336,
59.0493,
67.0543,
69.0336,
69.07,
71.0492,
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85.0649,
87.044,
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95.0855,
97.0285,
97.0648,
99.0439,
103.0543,
105.0699,
107.0492,
107.0855,
109.064... | [
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0.0021012731817917564,
0.030691257485029943,
0.0197542933550375,
0.038343... | [
"C4H4",
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"C3H4O",
"C3H6O",
"C5H6",
"C4H4O",
"C5H8",
"C4H6O",
"C3H4O2",
"C6H4",
"C6H6",
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"C6H8",
"C5H6O",
"C5H8O",
"C4H6O2",
"C7H6",
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"C7H10",
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"C5H6O2",
"C8H6",
"C8H8",
"C7H6O",
"C8H10",
"C7H8O",
"C6H... | Orbitrap | casmi_2016 |
casmi2016_Challenge-111 | CASMI2016 | casmi_2016 | ClC1=CC2=C(CC(=O)N2)C=C1CCN1CCN(CC1)C1=NSC2=C1C=CC=C2 | MVWVFYHBGMAFLY-UHFFFAOYSA-N | C21H21ClN4OS | null | null | 413.1197 | [M+H]+ | Orbitrap | null | test | false | [
103.0541,
109.0105,
130.0651,
131.073,
136.0215,
139.0309,
150.0374,
151.0313,
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166.0418,
177.0481,
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201.1021,
203.0639,
205.0795,
217.0671,
220.0904,
232.0903,
237.0789,
411.104,
413.1199
] | [
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0.18956062077016297,
0.15236706585545257,
0.1592941888144138,
1,
0.0019458223473507023,
0... | [
"C8H6",
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"C9H7N",
"C9H8N",
"C7H5NS",
"C8H7Cl",
"C8H7NS",
"C9H7Cl",
"C10H7NO",
"C10H8NO",
"C9H8ClN",
"C9H8N2S",
"C10H8ClNO",
"C12H12N2O",
"C11H10N2S",
"C11H12N2S",
"C11H10N3S",
"C11H13N3S",
"C12H13N3S",
"C12H13ClN2O",
"C21H19ClN4OS",
"C21H21ClN4OS"
] | Orbitrap | casmi_2016 |
casmi2016_Challenge-112 | CASMI2016 | casmi_2016 | CC(CN1C2=C(SC3=C1C=CC=C3)C=CC=C2)N(C)C | PWWVAXIEGOYWEE-UHFFFAOYSA-N | C17H20N2S | null | null | 285.142 | [M+H]+ | Orbitrap | null | test | false | [
56.0496,
58.0653,
70.0651,
71.073,
84.0808,
86.0964,
105.0698,
136.0216,
162.0372,
198.0372,
206.0964,
207.1042,
225.0607,
240.0841,
285.142
] | [
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0.009404824042885283,
1,
0.003941036412699623,
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0.001439608603338248,
0.004143934670427599,
0.006504067361357758,
0.07376637500913201,
0... | [
"C3H5N",
"C3H7N",
"C4H7N",
"C4H8N",
"C5H9N",
"C5H11N",
"C8H8",
"C7H5NS",
"C9H7NS",
"C12H7NS",
"C15H11N",
"C15H12N",
"C14H10NS",
"C15H13NS",
"C17H20N2S"
] | Orbitrap | casmi_2016 |
casmi2016_Challenge-113 | CASMI2016 | casmi_2016 | C1=CC(=C(C=C1N)Cl)Cl | SDYWXFYBZPNOFX-UHFFFAOYSA-N | C6H5Cl2N | null | null | 161.9872 | [M+H]+ | Orbitrap | null | test | false | [
126.0105,
127.0183,
144.9606,
160.9792,
161.9871
] | [
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0.4400783887785933,
0.0020246727487437384,
0.0014784952153281872,
1
] | [
"C6H4ClN",
"C6H5ClN",
"C6H2Cl2",
"C6H4Cl2N",
"C6H5Cl2N"
] | Orbitrap | casmi_2016 |
casmi2016_Challenge-114 | CASMI2016 | casmi_2016 | ClC1=CC=C(C(CN2C=CN=C2)OCC=C)C(Cl)=C1 | PZBPKYOVPCNPJY-UHFFFAOYSA-N | C14H14Cl2N2O | null | null | 297.0556 | [M+H]+ | Orbitrap | null | test | false | [
53.0024,
67.0417,
69.0448,
81.0448,
82.0526,
82.0652,
109.0761,
129.07,
137.0153,
138.0227,
141.0699,
149.0154,
150.0232,
158.9764,
163.031,
164.0385,
172.992,
175.0308,
176.0388,
182.9763,
184.9921,
186.9713,
199.0076,
200.9869,
203.0371,
211.0075,
229.0183,
25... | [
0.005240390308957058,
0.001832839201612974,
0.1594109298570154,
0.03661470281970841,
0.003567276490040567,
0.00771419454226489,
0.05568652420984987,
0.0020870723609272223,
0.0020289597682460457,
0.0010658771192109942,
0.007137130237426019,
0.002320202359176011,
0.004116180242772638,
0.2461... | [
"C3O",
"C4H4N",
"C3H4N2",
"C4H4N2",
"C4H5N2",
"C5H7N",
"C6H8N2",
"C10H8",
"C8H5Cl",
"C8H6Cl",
"C11H8",
"C9H5Cl",
"C9H6Cl",
"C7H4Cl2",
"C10H7Cl",
"C10H8Cl",
"C8H6Cl2",
"C11H7Cl",
"C11H8Cl",
"C9H4Cl2",
"C9H6Cl2",
"C8H4Cl2O",
"C10H8Cl2",
"C9H6Cl2O",
"C11H7ClN2",
"C11H8... | Orbitrap | casmi_2016 |
casmi2016_Challenge-115 | CASMI2016 | casmi_2016 | Oc1ccc(cc1)-c1sc2cc(O)ccc2c1C(=O)c1ccc(OCCN2CCCCC2)cc1 | GZUITABIAKMVPG-UHFFFAOYSA-N | C28H27NO4S | null | null | 474.1734 | [M+H]+ | Orbitrap | null | test | false | [
55.0544,
56.0497,
58.0653,
67.0543,
69.0699,
70.0652,
82.0651,
83.0729,
83.0855,
84.0808,
85.0886,
86.0964,
97.0886,
98.0964,
103.0179,
110.0964,
112.1121,
121.0285,
147.044,
197.0597,
213.0369,
241.0315,
269.0267,
305.0622,
317.0622,
333.058,
345.0583,
361.0533... | [
0.018731095339647792,
0.040575941781738324,
0.03047857218206351,
0.004608458893700082,
0.07950613434668008,
0.020932907549819323,
0.003946690195761848,
0.0019021046323421976,
0.0031589256240125733,
0.34561471846007885,
0.1298955534239979,
0.011712704518522521,
0.0034298043000521895,
0.0074... | [
"C4H6",
"C3H5N",
"C3H7N",
"C5H6",
"C5H8",
"C4H7N",
"C5H7N",
"C5H8N",
"C6H10",
"C5H9N",
"C5H10N",
"C5H11N",
"C6H10N",
"C6H11N",
"C7H2O",
"C7H11N",
"C7H13N",
"C7H4O2",
"C9H6O2",
"C13H8O2",
"C13H8OS",
"C14H8O2S",
"C15H8O3S",
"C19H12O2S",
"C20H12O2S",
"C20H12O3S",
"C2... | Orbitrap | casmi_2016 |
casmi2016_Challenge-116 | CASMI2016 | casmi_2016 | CC(=O)NC1=CC=C(Br)C=C1 | MSLICLMCQYQNPK-UHFFFAOYSA-N | C8H8BrNO | null | null | 213.9862 | [M+H]+ | Orbitrap | null | test | false | [
66.0465,
92.0494,
93.0573,
94.0413,
135.0678,
171.9756,
172.96,
195.9756,
213.9861
] | [
0.0018684201932629646,
0.0029361559065122474,
1,
0.0014525463605889798,
0.062000055885538335,
0.4006145136763022,
0.0024540631816310295,
0.0035789469077285997,
0.8899104552079093
] | [
"C5H5",
"C6H5N",
"C6H6N",
"C6H5O",
"C8H8NO",
"C6H6BrN",
"C6H5BrO",
"C8H6BrN",
"C8H8BrNO"
] | Orbitrap | casmi_2016 |
casmi2016_Challenge-117 | CASMI2016 | casmi_2016 | CNCC[C@H](Oc1cccc2ccccc12)c1cccs1 | ZEUITGRIYCTCEM-KRWDZBQOSA-N | C18H19NOS | null | null | 298.126 | [M+H]+ | Orbitrap | null | test | false | [
97.0107,
123.0263,
124.0341,
129.0698,
154.0687,
155.0858,
157.0649,
165.0696,
183.0805,
239.0524,
267.0836,
298.1262
] | [
0.04043754487458028,
0.12444592392222374,
0.053472287750273476,
0.03859312924306267,
0.11270768509101894,
0.06780864100452269,
0.1285364858247778,
0.01505537557184146,
0.17891680092636278,
0.018737838479081313,
0.07959617634598501,
1
] | [
"C5H4S",
"C7H6S",
"C7H7S",
"C10H8",
"C8H11NS",
"C12H10",
"C11H8O",
"C13H8",
"C13H10O",
"C15H10OS",
"C17H14OS",
"C18H19NOS"
] | Orbitrap | casmi_2016 |
casmi2016_Challenge-118 | CASMI2016 | casmi_2016 | CN1CCCC(CC1)N1N=C(Cc2ccc(Cl)cc2)c2ccccc2C1=O | MBUVEWMHONZEQD-UHFFFAOYSA-N | C22H24ClN3O | null | null | 382.1681 | [M+H]+ | Orbitrap | null | test | false | [
55.0544,
58.0653,
69.07,
70.0652,
79.0543,
81.0699,
82.0651,
84.0808,
110.0964,
112.1121,
125.0152,
159.0553,
271.0632,
309.0787,
351.1261,
382.1681
] | [
0.0017436969004897144,
0.13393793018969935,
0.0038886127773922097,
0.009371917352890719,
0.012874170677221694,
0.03929494066263077,
0.0015788788473385424,
0.032702858216320005,
0.003371372481137503,
1,
0.0035240234195618907,
0.0069909904527562464,
0.02095954654518248,
0.0027284357936458426... | [
"C4H6",
"C3H7N",
"C5H8",
"C4H7N",
"C6H6",
"C6H8",
"C5H7N",
"C5H9N",
"C7H11N",
"C7H13N",
"C7H5Cl",
"C9H6N2O",
"C15H11ClN2O",
"C18H13ClN2O",
"C21H19ClN2O",
"C22H24ClN3O"
] | Orbitrap | casmi_2016 |
casmi2016_Challenge-119 | CASMI2016 | casmi_2016 | BrC1=CC2=C(NC(=O)C=C2)C=C1 | YLAFBGATSQRSTB-UHFFFAOYSA-N | C9H6BrNO | null | null | 223.9706 | [M+H]+ | Orbitrap | null | test | false | [
127.0418,
145.0524,
205.9602,
223.9708
] | [
0.01388754827761238,
0.0058134492435322465,
0.1043324271433068,
1
] | [
"C9H4N",
"C9H6NO",
"C9H4BrN",
"C9H6BrNO"
] | Orbitrap | casmi_2016 |
casmi2016_Challenge-120 | CASMI2016 | casmi_2016 | CC1CN(CC(C)O1)C1CCCCCCCCCCC1 | JMXKCYUTURMERF-UHFFFAOYSA-N | C18H35NO | null | null | 282.2791 | [M+H]+ | Orbitrap | null | test | false | [
55.0544,
56.0497,
57.0701,
58.0653,
67.0543,
69.0699,
70.0652,
71.0856,
79.0543,
81.0699,
83.0855,
85.1012,
97.1012,
98.0964,
109.1012,
111.1168,
116.107,
282.2792
] | [
0.03452809111453792,
0.006955979843016573,
0.007087136275390383,
0.006081304079584213,
0.0027061499886564377,
0.07728101357116743,
0.007305685429694583,
0.0043958413788831585,
0.0018326422659578536,
0.009891072053360716,
0.0464042193498782,
0.00393802399258592,
0.04967814473836792,
0.27811... | [
"C4H6",
"C3H5N",
"C4H8",
"C3H7N",
"C5H6",
"C5H8",
"C4H7N",
"C5H10",
"C6H6",
"C6H8",
"C6H10",
"C6H12",
"C7H12",
"C6H11N",
"C8H12",
"C8H14",
"C6H13NO",
"C18H35NO"
] | Orbitrap | casmi_2016 |
casmi2016_Challenge-121 | CASMI2016 | casmi_2016 | CNC(=O)Oc1cccc2OC(C)(C)Oc12 | XEGGRYVFLWGFHI-UHFFFAOYSA-N | C11H13NO4 | null | null | 224.0917 | [M+H]+ | Orbitrap | null | test | false | [
53.0388,
59.0493,
81.0335,
109.0284,
110.0346,
121.0647,
127.039,
141.0543,
149.0598,
167.0703,
224.0917
] | [
0.0018869142932551365,
0.13915335466854997,
0.1243739573996764,
1,
0.0012379272497199097,
0.002792136061265154,
0.025712434844347362,
0.002722233397965039,
0.002414011369134088,
0.5840647414801443,
0.003508519936077967
] | [
"C4H4",
"C3H6O",
"C5H4O",
"C6H4O2",
"C6H5O2",
"C8H8O",
"C6H6O3",
"C7H8O3",
"C9H8O2",
"C9H10O3",
"C11H13NO4"
] | Orbitrap | casmi_2016 |
casmi2016_Challenge-122 | CASMI2016 | casmi_2016 | NS(=O)(=O)c1cc(C(O)=O)c(NCc2ccco2)cc1Cl | ZZUFCTLCJUWOSV-UHFFFAOYSA-N | C12H11ClN2O5S | null | null | 331.015 | [M+H]+ | Orbitrap | null | test | false | [
53.0388,
81.0335,
96.0445,
98.9842,
115.948,
134.0968,
185.9953,
203.0133,
205.0101,
222.0128,
231.9975,
233.005,
237.0003,
244.9784,
256.9946,
262.9889
] | [
0.03953618307399718,
1,
0.007385244141202544,
0.018868222579831853,
0.003466254135942154,
0.0033249395366499726,
0.005221169798517753,
0.003949805303343927,
0.026100479660346936,
0.0054846561604138585,
0.0037797764490193576,
0.0029704079758706876,
0.00632250543936701,
0.0036700553119037318... | [
"C4H4",
"C5H4O",
"C5H5NO",
"CH3ClO3",
"C4ClS",
"C9H11N",
"C7H4ClNO3",
"C11H5ClNO",
"C8H9ClO2S",
"C11H8ClNS",
"C12H6ClNS",
"C12H7ClNS",
"C11H7ClNOS",
"C8H5ClN2O3S",
"C9H5ClN2O5",
"C8H7ClN2O4S"
] | Orbitrap | casmi_2016 |
casmi2016_Challenge-123 | CASMI2016 | casmi_2016 | ClCCOP(=O)(OCCCl)OCCCl | HQUQLFOMPYWACS-UHFFFAOYSA-N | C6H12Cl3O4P | null | null | 284.9612 | [M+H]+ | Orbitrap | null | test | false | [
59.0493,
62.9997,
80.9737,
98.9842,
116.9503,
124.9998,
160.9764,
186.9921,
222.9688,
248.9844,
284.9612
] | [
0.0013107283420585342,
1,
0.0031531736969356737,
0.829355818133465,
0.0029588848676946598,
0.3977322051670948,
0.4507818353420746,
0.09594076557835567,
0.508588469719641,
0.005344260586401181,
0.7836851179322945
] | [
"C3H6O",
"C2H3Cl",
"CHClO2",
"H3O4P",
"H2ClO3P",
"C2H5O4P",
"C2H6ClO4P",
"C4H8ClO4P",
"C4H9Cl2O4P",
"C6H11Cl2O4P",
"C6H12Cl3O4P"
] | Orbitrap | casmi_2016 |
casmi2016_Challenge-124 | CASMI2016 | casmi_2016 | CC(C)(C#N)c1cc(Cn2cncn2)cc(c1)C(C)(C)C#N | YBBLVLTVTVSKRW-UHFFFAOYSA-N | C17H19N5 | null | null | 294.1713 | [M+H]+ | Orbitrap | null | test | false | [
115.0543,
129.0698,
130.0777,
131.0855,
142.0651,
156.081,
156.0934,
157.0887,
158.0964,
168.0807,
170.0962,
171.1168,
183.1041,
195.0916,
198.1277,
209.1071,
210.1151,
225.1386,
267.1598,
294.1714
] | [
0.0012955011817848553,
0.002823167576754653,
0.010362583545580712,
0.004969769701395671,
0.006948870214919302,
0.0017869919585127016,
0.0012885883902057024,
0.014333736037988104,
0.002199438527227384,
0.0019813339631405574,
0.0018439572049162747,
0.00227959579724335,
0.0021076770579572723,
... | [
"C9H6",
"C10H8",
"C10H9",
"C10H10",
"C10H7N",
"C11H9N",
"C12H11",
"C11H10N",
"C11H11N",
"C12H9N",
"C12H11N",
"C13H14",
"C13H12N",
"C13H10N2",
"C14H15N",
"C14H12N2",
"C14H13N2",
"C15H16N2",
"C16H18N4",
"C17H19N5"
] | Orbitrap | casmi_2016 |
casmi2016_Challenge-125 | CASMI2016 | casmi_2016 | CC(=O)C=CC1=CC=CC=C1 | BWHOZHOGCMHOBV-UHFFFAOYSA-N | C10H10O | null | null | 147.0804 | [M+H]+ | Orbitrap | null | test | false | [
69.0335,
79.0542,
91.0542,
103.0542,
105.0334,
105.0698,
107.049,
115.0541,
117.0699,
119.049,
119.0855,
127.0543,
128.062,
129.0698,
132.0571,
145.0647,
147.0803
] | [
0.006627930525017178,
0.001994796487555887,
0.025486884677204797,
0.010689909455165495,
0.0017802488459787947,
0.005869291337680353,
0.00424851441674205,
0.001176204922155813,
0.0066763915531383895,
0.001967586498828869,
0.022899923966098416,
0.003402190817908451,
0.078551404882786,
0.9013... | [
"C4H4O",
"C6H6",
"C7H6",
"C8H6",
"C7H4O",
"C8H8",
"C7H6O",
"C9H6",
"C9H8",
"C8H6O",
"C9H10",
"C10H6",
"C10H7",
"C10H8",
"C9H7O",
"C10H8O",
"C10H10O"
] | Orbitrap | casmi_2016 |
casmi2016_Challenge-126 | CASMI2016 | casmi_2016 | C1CN(CCO1)C1=NC2=CC=CC=C2S1 | VVUVJGRVEYHIHC-UHFFFAOYSA-N | C11H12N2OS | null | null | 221.0743 | [M+H]+ | Orbitrap | null | test | false | [
109.0106,
117.0574,
124.0216,
136.0215,
144.0684,
150.0373,
175.0327,
176.0403,
177.0481,
190.056,
203.0638,
219.0587,
221.0744
] | [
0.007717907332264241,
0.003959616708010339,
0.002959311864532851,
0.032146194960423986,
0.0011556448156387793,
0.04319627849735475,
0.002576518248606114,
0.0014579934985797162,
0.13028519331309235,
0.001300114681225465,
0.002303694227005107,
0.001383691111275249,
1
] | [
"C6H4S",
"C8H6N",
"C6H5NS",
"C7H5NS",
"C9H7N2",
"C8H7NS",
"C9H6N2S",
"C9H7N2S",
"C9H8N2S",
"C10H9N2S",
"C11H10N2S",
"C11H10N2OS",
"C11H12N2OS"
] | Orbitrap | casmi_2016 |
casmi2016_Challenge-127 | CASMI2016 | casmi_2016 | O=S(C1=CC=CC=C1)C1=CC=CC=C1 | JJHHIJFTHRNPIK-UHFFFAOYSA-N | C12H10OS | null | null | 203.0525 | [M+H]+ | Orbitrap | null | test | false | [
53.0388,
65.0388,
77.0388,
78.0464,
81.0335,
94.0413,
95.0491,
97.0106,
109.0106,
110.0184,
111.0263,
125.0055,
126.0133,
141.0698,
142.0775,
147.0262,
153.0697,
154.0775,
155.0855,
170.0725,
171.0264,
175.0573,
184.0339,
185.0419,
186.0497,
203.0524
] | [
0.0022322609083900028,
0.001117199903608635,
0.007534968078737615,
0.009473572150248365,
0.0029316757387012767,
0.012939150126487338,
0.005287615502331804,
0.051060466577098396,
0.06302169504617508,
0.006045407999334413,
0.0018832784270514688,
0.2769798166936479,
0.015352590336028456,
0.00... | [
"C4H4",
"C5H4",
"C6H4",
"C6H5",
"C5H4O",
"C6H5O",
"C6H6O",
"C5H4S",
"C6H4S",
"C6H5S",
"C6H6S",
"C6H4OS",
"C6H5OS",
"C11H8",
"C11H9",
"C9H6S",
"C12H8",
"C12H9",
"C12H10",
"C12H9O",
"C11H6S",
"C11H10S",
"C12H7S",
"C12H8S",
"C12H9S",
"C12H10OS"
] | Orbitrap | casmi_2016 |
casmi2016_Challenge-128 | CASMI2016 | casmi_2016 | O=S(=O)(C1=CC=CC=C1)C1=CC=CC=C1 | KZTYYGOKRVBIMI-UHFFFAOYSA-N | C12H10O2S | null | null | 219.0474 | [M+H]+ | Orbitrap | null | test | false | [
50.0153,
51.0232,
53.0388,
55.018,
68.9971,
77.0386,
78.0464,
79.0543,
81.0335,
81.0699,
94.0413,
95.0491,
97.0106,
106.0418,
107.0493,
109.0648,
125.0055,
126.0132,
141.0004,
219.0475
] | [
0.006944948147918813,
0.0199631200988763,
0.21998815621853973,
0.011313490546371636,
0.0012801093015659408,
0.18568571021792962,
0.01268828162985139,
0.0012554155307445262,
0.0305294566246622,
0.0056382695992665405,
0.03806060274085971,
0.6118713405420588,
0.010763752729766868,
0.001403563... | [
"C4H",
"C4H2",
"C4H4",
"C3H2O",
"C3O2",
"C6H4",
"C6H5",
"C6H6",
"C5H4O",
"C6H8",
"C6H5O",
"C6H6O",
"C5H4S",
"C7H5O",
"C7H6O",
"C7H8O",
"C6H4OS",
"C6H5OS",
"C6H4O2S",
"C12H10O2S"
] | Orbitrap | casmi_2016 |
casmi2016_Challenge-129 | CASMI2016 | casmi_2016 | C1CCC(CC1)NC1=NC2=CC=CC=C2S1 | UPWPIFMHSFSVLE-UHFFFAOYSA-N | C13H16N2S | null | null | 233.1107 | [M+H]+ | Orbitrap | null | test | false | [
55.0544,
83.0855,
92.0496,
109.0107,
124.0216,
151.0325,
233.1107
] | [
0.031359052537366996,
0.045394539460581494,
0.0024855567492783107,
0.0035319116367292275,
0.006100558149764463,
0.7118940464396489,
1
] | [
"C4H6",
"C6H10",
"C6H5N",
"C6H4S",
"C6H5NS",
"C7H6N2S",
"C13H16N2S"
] | Orbitrap | casmi_2016 |
casmi2016_Challenge-130 | CASMI2016 | casmi_2016 | C1=CN(C=N1)C(C1=CC=CC=C1)C1=CC=C(C=C1)C1=CC=CC=C1 | OCAPBUJLXMYKEJ-UHFFFAOYSA-N | C22H18N2 | null | null | 311.1543 | [M+H]+ | Orbitrap | null | test | false | [
91.0542,
115.0543,
141.0698,
165.0699,
166.0777,
178.0776,
202.0774,
215.0856,
227.0857,
228.0934,
241.1011,
242.1091,
243.1169
] | [
0.09850336834410721,
0.052374543049970294,
0.010283482460749333,
0.10732397483705576,
0.0021226867221754704,
0.002699821648829405,
0.00796805825643397,
0.03320160664506316,
0.0063857093464782,
0.09314943736891002,
0.033675613280704515,
0.011977255697939367,
1
] | [
"C7H6",
"C9H6",
"C11H8",
"C13H8",
"C13H9",
"C14H9",
"C16H9",
"C17H10",
"C18H10",
"C18H11",
"C19H12",
"C19H13",
"C19H14"
] | Orbitrap | casmi_2016 |
casmi2016_Challenge-131 | CASMI2016 | casmi_2016 | CC(C)N1C(=O)C(=O)C2=CC(C)=CC=C12 | SYJHSTNDLFUIMT-UHFFFAOYSA-N | C12H13NO2 | null | null | 204.1019 | [M+H]+ | Orbitrap | null | test | false | [
79.0542,
89.0387,
91.0542,
106.0651,
116.0494,
134.06,
144.0444,
144.0552,
162.0549,
204.1019
] | [
0.002097571439534072,
0.0010599220502321214,
0.0030653295442234466,
0.016166047199696658,
0.004046128178879959,
0.009074319234179831,
0.01718946391635202,
0.0018645098967591275,
1,
0.25390202750147456
] | [
"C6H6",
"C7H4",
"C7H6",
"C7H7N",
"C8H5N",
"C8H7NO",
"C9H5NO",
"C10H7O",
"C9H7NO2",
"C12H13NO2"
] | Orbitrap | casmi_2016 |
casmi2016_Challenge-132 | CASMI2016 | casmi_2016 | Clc1ccccc1C(c1ccccc1)(c1ccccc1)n1ccnc1 | VNFPBHJOKIVQEB-UHFFFAOYSA-N | C22H17ClN2 | null | null | 345.1153 | [M+H]+ | Orbitrap | null | test | false | [
77.0024,
165.07,
199.0309,
231.0918,
232.0992,
233.1074,
241.1014,
242.1094,
277.0782,
345.1154
] | [
0.016686186675131418,
0.5883186887662352,
0.08278057047680813,
0.17379557443097807,
0.1402514888567204,
0.07377970302222636,
0.09948500015050472,
0.1277561750269768,
1,
0.2983808882698431
] | [
"C2H3ClN",
"C13H8",
"C13H7Cl",
"C16H10N2",
"C16H11N2",
"C16H12N2",
"C19H12",
"C19H13",
"C19H13Cl",
"C22H17ClN2"
] | Orbitrap | casmi_2016 |
casmi2016_Challenge-133 | CASMI2016 | casmi_2016 | CN(C)C(=O)C(CCN1CCC(O)(CC1)c1ccc(Cl)cc1)(c1ccccc1)c1ccccc1 | RDOIQAHITMMDAJ-UHFFFAOYSA-N | C29H33ClN2O2 | null | null | 477.2303 | [M+H]+ | Orbitrap | null | test | false | [
72.0444,
91.0544,
115.0542,
167.0856,
178.0775,
193.1012,
210.1277,
223.099,
224.0837,
238.1226,
266.1539,
477.2306
] | [
0.05627889593882149,
0.001637930614385403,
0.012651662093213967,
0.004778456685564829,
0.003778592461568815,
0.006255938345417653,
0.2747732401724288,
0.003078449510194274,
0.0021743172870764237,
0.03269014443018187,
1,
0.5571563715978529
] | [
"C3H5NO",
"C7H6",
"C9H6",
"C13H10",
"C14H9",
"C15H12",
"C15H15N",
"C15H12NO",
"C12H14ClNO",
"C16H15NO",
"C18H19NO",
"C29H33ClN2O2"
] | Orbitrap | casmi_2016 |
casmi2016_Challenge-134 | CASMI2016 | casmi_2016 | CCCCNS(=O)(=O)C1=CC=CC=C1 | IPRJXAGUEGOFGG-UHFFFAOYSA-N | C10H15NO2S | null | null | 214.0896 | [M+H]+ | Orbitrap | null | test | false | [
50.0153,
51.0232,
53.0388,
55.0181,
57.0701,
72.0809,
77.0386,
79.0543,
79.9802,
81.0335,
81.0699,
94.0414,
95.0492,
109.0648,
141.0005,
158.0271,
159.011,
173.0269,
214.0897
] | [
0.005507600269166049,
0.007670149613403547,
0.11390001964203958,
0.004040912954394464,
0.07102379704984409,
0.034823669620181415,
0.27170308722241954,
0.004167345958819685,
0.0035523068226796756,
0.01863004675946154,
0.004989045374299681,
0.03857165417224607,
0.5182976352434039,
0.00678303... | [
"C4H",
"C4H2",
"C4H4",
"C3H2O",
"C4H8",
"C4H9N",
"C6H4",
"C6H6",
"HNO2S",
"C5H4O",
"C6H8",
"C6H5O",
"C6H6O",
"C7H8O",
"C6H4O2S",
"C6H7NO2S",
"C9H4NS",
"C10H6NS",
"C10H15NO2S"
] | Orbitrap | casmi_2016 |
casmi2016_Challenge-135 | CASMI2016 | casmi_2016 | COCN(COC)C1=NC(=NC(=N1)N(COC)COC)N(COC)COC | BNCADMBVWNPPIZ-UHFFFAOYSA-N | C15H30N6O6 | null | null | 391.23 | [M+H]+ | Orbitrap | null | test | false | [
69.0448,
82.0401,
84.0556,
94.04,
96.0557,
121.0509,
123.0665,
148.0617,
150.0776,
177.0884,
191.104,
193.1199,
207.099,
209.1149,
223.1301,
239.1254,
253.141,
269.136,
283.1516,
301.1623,
315.178,
329.1935,
345.1891,
359.2041,
377.2145,
391.2305
] | [
0.021626243815454783,
0.0030546632192538104,
0.0010458534171786788,
0.001020255325270395,
0.01870382707965703,
0.0010744317303961878,
0.005194162422865008,
0.0033575558354507974,
0.00312534804129475,
1,
0.0037092252985026497,
0.009991484938463788,
0.2875658402881318,
0.009182054319455749,
... | [
"C3H4N2",
"C3H3N3",
"C3H5N3",
"C4H3N3",
"C4H5N3",
"C5H4N4",
"C5H6N4",
"C6H5N5",
"C6H7N5",
"C7H8N6",
"C8H10N6",
"C8H12N6",
"C8H10N6O",
"C8H12N6O",
"C9H14N6O",
"C9H14N6O2",
"C10H16N6O2",
"C10H16N6O3",
"C11H18N6O3",
"C11H20N6O4",
"C12H22N6O4",
"C13H24N6O4",
"C15H26N3O6",
"... | Orbitrap | casmi_2016 |
casmi2016_Challenge-136 | CASMI2016 | casmi_2016 | CCOC1=CC=C2N=C(S)SC2=C1 | HOASVNMVYBSLSU-UHFFFAOYSA-N | C9H9NOS2 | null | null | 212.0198 | [M+H]+ | Orbitrap | null | test | false | [
108.0444,
122.006,
125.0056,
126.0135,
140.0165,
150.0009,
151.0087,
152.0165,
155.9937,
156.9776,
179.04,
180.0478,
182.9809,
183.9887,
212.0199
] | [
0.013706263638491986,
0.00132355985918226,
0.00572732276075118,
0.006781253615796743,
0.008397777624145588,
0.018507098559240945,
0.10193181245890064,
0.014381656112075123,
0.001342328157031672,
0.0011703358185044675,
0.013669679221404902,
0.002403723009346513,
0.012650198278785985,
0.4789... | [
"C6H5NO",
"C6H3NS",
"C6H4OS",
"C6H5OS",
"C6H5NOS",
"C7H3NOS",
"C7H4NOS",
"C7H5NOS",
"C6H5NS2",
"C6H4OS2",
"C9H8NOS",
"C9H9NOS",
"C7H4NOS2",
"C7H5NOS2",
"C9H9NOS2"
] | Orbitrap | casmi_2016 |
casmi2016_Challenge-137 | CASMI2016 | casmi_2016 | OC(=O)COCCN1CCN(CC1)C(c1ccccc1)c1ccc(Cl)cc1 | ZKLPARSLTMPFCP-UHFFFAOYSA-N | C21H25ClN2O3 | null | null | 389.1626 | [M+H]+ | Orbitrap | null | test | false | [
58.0653,
70.0652,
72.0808,
84.0682,
129.0701,
130.0732,
145.0647,
165.0698,
166.0777,
183.0805,
187.1077,
193.0761,
199.031,
201.0465,
389.1626
] | [
0.0013937177113348752,
0.005051454118468733,
0.07570767887363718,
0.0025425091544424155,
0.0021914480352209233,
0.001374693989440672,
0.0013117470906587817,
0.0997754058994659,
0.29571161524229217,
0.018338251945983198,
0.013620057326501763,
0.011618155468334307,
0.002417147860532003,
1,
... | [
"C3H7N",
"C4H7N",
"C4H9N",
"C4H7N2",
"C10H8",
"C5H9N2O2",
"C10H8O",
"C13H8",
"C13H9",
"C13H10O",
"C8H14N2O3",
"C13H8N2",
"C13H7Cl",
"C13H9Cl",
"C21H25ClN2O3"
] | Orbitrap | casmi_2016 |
casmi2016_Challenge-138 | CASMI2016 | casmi_2016 | CCCOC1=NN(C(=O)NS(=O)(=O)C2=CC=CC=C2C(=O)OC)C(=O)N1C | JTHMVYBOQLDDIY-UHFFFAOYSA-N | C15H18N4O7S | null | null | 399.0969 | [M+H]+ | Orbitrap | null | test | false | [
53.0388,
58.0289,
59.0241,
71.0605,
77.0386,
78.9848,
79.0542,
81.0335,
84.0445,
90.0338,
92.0256,
94.0414,
95.0491,
97.0105,
99.0553,
100.0755,
104.0257,
105.0335,
105.0448,
107.0492,
114.0298,
116.0455,
118.0288,
120.0206,
120.0443,
121.0284,
128.0455,
130.04,... | [
0.0158674228401954,
0.03603621642399486,
0.003957203902058722,
0.004735706774896479,
0.028164013089084974,
0.008735353404733665,
0.04172523311498882,
0.00608140519859646,
0.0010152805032170513,
0.05651630651002769,
0.014192806123488203,
0.004178896494683844,
0.06765670733382305,
0.00101290... | [
"C4H4",
"C2H3NO",
"CH2N2O",
"C3H6N2",
"C6H4",
"CH2O2S",
"C6H6",
"C5H4O",
"C4H5NO",
"C6H3N",
"C6H3O",
"C6H5O",
"C6H6O",
"C5H4S",
"C4H6N2O",
"C5H9NO",
"C7H3O",
"C7H4O",
"C6H4N2",
"C7H6O",
"C3H3N3O2",
"C3H5N3O2",
"C7H3NO",
"C7H3O2",
"C7H5NO",
"C7H4O2",
"C4H5N3O2",
... | Orbitrap | casmi_2016 |
casmi2016_Challenge-139 | CASMI2016 | casmi_2016 | Cc1cccc(C)c1N(Cn1cccn1)C(=O)CCl | STEPQTYSZVCJPV-UHFFFAOYSA-N | C14H16ClN3O | null | null | 278.1055 | [M+H]+ | Orbitrap | null | test | false | [
76.9788,
77.0388,
105.0698,
123.0803,
132.0809,
134.0964,
210.068,
278.1055
] | [
0.012508859149733476,
0.0012137299948459708,
0.009274367995869514,
0.0011656179039413646,
0.0018592566425086048,
1,
0.47393241533304015,
0.016843005410368768
] | [
"C2HClO",
"C6H4",
"C8H8",
"C8H10O",
"C9H9N",
"C9H11N",
"C11H12ClNO",
"C14H16ClN3O"
] | Orbitrap | casmi_2016 |
casmi2016_Challenge-140 | CASMI2016 | casmi_2016 | COC1=CC(O)=C(C=C1S(O)(=O)=O)C(=O)C1=CC=CC=C1 | CXVGEDCSTKKODG-UHFFFAOYSA-N | C14H12O6S | null | null | 309.0427 | [M+H]+ | Orbitrap | null | test | false | [
55.0181,
68.9972,
77.0387,
79.0179,
95.0492,
97.0285,
105.0335,
107.0128,
119.0128,
121.0283,
122.0362,
123.0076,
125.0233,
128.0621,
133.9998,
135.0077,
141.0182,
141.0699,
149.0237,
151.039,
152.0105,
153.0697,
155.0341,
167.0341,
169.0649,
183.0288,
183.0441,
... | [
0.003616060793813447,
0.007394012989124593,
0.004629786181269754,
0.007833691021320293,
0.012731621652718366,
0.021372041781702114,
0.11527721134093291,
0.005736260162777294,
0.0028583258473640115,
0.008025562311984232,
0.0017031007848248823,
0.0034136560285775866,
0.006733213017646,
0.001... | [
"C3H2O",
"C3O2",
"C6H4",
"C5H2O",
"C6H6O",
"C5H4O2",
"C7H4O",
"C6H2O2",
"C7H2O2",
"C7H4O2",
"C7H5O2",
"C6H2O3",
"C6H4O3",
"C10H7",
"C7HO3",
"C7H2O3",
"C6H4O4",
"C11H8",
"C8H4O3",
"C8H6O3",
"C7H3O4",
"C12H8",
"C7H6O4",
"C8H6O4",
"C12H8O",
"C8H6O5",
"C12H6O2",
"C1... | Orbitrap | casmi_2016 |
casmi2016_Challenge-141 | CASMI2016 | casmi_2016 | CCOC(=O)C1=CC=CC=C1C(=O)OCC | FLKPEMZONWLCSK-UHFFFAOYSA-N | C12H14O4 | null | null | 223.0965 | [M+H]+ | Orbitrap | null | test | false | [
65.0385,
93.0335,
121.0284,
149.0233,
163.039,
167.0339,
177.0546,
181.0495
] | [
0.0031092092886195314,
0.001692197868983241,
0.01902800823102676,
1,
0.013143769388492441,
0.001485383766227072,
0.29116253396160635,
0.012214328987023407
] | [
"C5H4",
"C6H4O",
"C7H4O2",
"C8H4O3",
"C9H6O3",
"C8H6O4",
"C10H8O3",
"C9H8O4"
] | Orbitrap | casmi_2016 |
casmi2016_Challenge-142 | CASMI2016 | casmi_2016 | CN1c2ccc(Cl)cc2C(=NC(O)C1=O)c1ccccc1 | SEQDDYPDSLOBDC-UHFFFAOYSA-N | C16H13ClN2O2 | null | null | 301.0738 | [M+H]+ | Orbitrap | null | test | false | [
58.0289,
95.0491,
104.0494,
117.0574,
125.0152,
138.0105,
150.0106,
152.0261,
165.0698,
166.0057,
170.0366,
177.0214,
180.021,
181.0883,
193.0886,
205.0758,
216.0575,
219.0916,
221.0834,
228.0573,
239.0369,
245.0842,
255.0683,
257.0472,
271.0632,
273.079,
283.0633... | [
0.0011524838964361366,
0.0010731790076065123,
0.006735438773008779,
0.00432726455595155,
0.005736418994819741,
0.0024057459007579577,
0.0016092223770059022,
0.0050633818264204855,
0.0011563064865025038,
0.0018906874915256217,
0.0013615593692503306,
0.020622427941967458,
0.024967837348729538,... | [
"C2H3NO",
"C6H6O",
"C7H5N",
"C8H6N",
"C7H5Cl",
"C7H4ClN",
"C8H4ClN",
"C8H6ClN",
"C13H8",
"C8H4ClNO",
"C8H8ClNO",
"C9H5ClN2",
"C9H6ClNO",
"C13H10N",
"C14H10N",
"C14H8N2",
"C13H10ClN",
"C15H10N2",
"C15H10NO",
"C14H10ClN",
"C14H7ClN2",
"C14H13ClN2",
"C15H11ClN2",
"C14H9ClN... | Orbitrap | casmi_2016 |
casmi2016_Challenge-143 | CASMI2016 | casmi_2016 | CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@]12C | ALEXXDVDDISNDU-JZYPGELDSA-N | C23H32O6 | null | null | 405.2272 | [M+H]+ | Orbitrap | null | test | false | [
55.018,
55.0545,
57.0338,
59.0493,
61.0286,
67.0543,
69.0335,
69.07,
71.0492,
77.0386,
79.0542,
81.0335,
81.0699,
83.0491,
85.0649,
87.044,
91.0541,
93.0699,
95.0491,
95.0855,
97.0648,
99.0441,
101.0233,
103.0389,
105.0699,
107.0491,
107.0855,
109.0648,
109.10... | [
0.0016755626939638207,
0.0019594721336899557,
0.001593513799589002,
0.0023645246975713594,
0.012247890996729098,
0.013659650333370736,
0.005508250109281289,
0.008012403635675442,
0.007461554758718638,
0.0012407990178919849,
0.017328361383593234,
0.001840782604763492,
0.02674807355091336,
0... | [
"C3H2O",
"C4H6",
"C3H4O",
"C3H6O",
"C2H4O2",
"C5H6",
"C4H4O",
"C5H8",
"C4H6O",
"C6H4",
"C6H6",
"C5H4O",
"C6H8",
"C5H6O",
"C5H8O",
"C4H6O2",
"C7H6",
"C7H8",
"C6H6O",
"C7H10",
"C6H8O",
"C5H6O2",
"C4H4O3",
"C4H6O3",
"C8H8",
"C7H6O",
"C8H10",
"C7H8O",
"C8H12",
"... | Orbitrap | casmi_2016 |
casmi2016_Challenge-144 | CASMI2016 | casmi_2016 | CCCCCCCCCCCC[N+](C)(C)[O-] | SYELZBGXAIXKHU-UHFFFAOYSA-N | C14H31NO | null | null | 230.2478 | [M+H]+ | Orbitrap | null | test | false | [
57.0701,
58.0653,
62.0602,
69.07,
71.0856,
83.0855,
85.1012,
212.2373,
213.2447,
230.2479
] | [
0.029360268158185033,
0.5059748502813776,
0.06375361788100557,
0.0019743978317268824,
0.018955984807540086,
0.0014474626383322974,
0.007068681718354201,
0.03836469567290606,
0.0018792343514930146,
1
] | [
"C4H8",
"C3H7N",
"C2H7NO",
"C5H8",
"C5H10",
"C6H10",
"C6H12",
"C14H29N",
"C14H30N",
"C14H31NO"
] | Orbitrap | casmi_2016 |
casmi2016_Challenge-145 | CASMI2016 | casmi_2016 | CCCCC1=NC(Cl)=C(CO)N1CC1=CC=C(C=C1)C1=C(C=CC=C1)C1=NNN=N1 | PSIFNNKUMBGKDQ-UHFFFAOYSA-N | C22H23ClN6O | null | null | 423.1695 | [M+H]+ | Orbitrap | null | test | false | [
77.0387,
79.0542,
80.0495,
83.0855,
95.0491,
102.0105,
105.0446,
108.0807,
115.0055,
115.0543,
129.0213,
129.0447,
135.0916,
140.0494,
142.0291,
144.0574,
152.0619,
153.0698,
154.0651,
163.0541,
165.0697,
166.0649,
166.0774,
167.0729,
168.0679,
169.0646,
171.0682,... | [
0.003277089008792855,
0.01276677697075559,
0.01611577538232117,
0.0020419085534786807,
0.005864825191218438,
0.0029590405384015126,
0.002500188892714955,
0.005085757003320346,
0.003944050961345319,
0.002085861545169021,
0.007108936829647814,
0.007831283688278075,
0.009715032921136452,
0.00... | [
"C6H4",
"C6H6",
"C5H5N",
"C6H10",
"C6H6O",
"C4H4ClN",
"C6H4N2",
"C7H9N",
"C7NO",
"C9H6",
"C5H5ClN2",
"C8H4N2",
"C8H10N2",
"C10H5N",
"C6H6ClN2",
"C7H10ClN",
"C12H7",
"C12H8",
"C11H7N",
"C13H6",
"C13H8",
"C12H7N",
"C13H9",
"C12H8N",
"C11H7N2",
"C12H8O",
"C8H11ClN2",... | Orbitrap | casmi_2016 |
casmi2016_Challenge-146 | CASMI2016 | casmi_2016 | CCCCC1=C(C)N=C(NCC)N=C1OS(=O)(=O)N(C)C | DSKJPMWIHSOYEA-UHFFFAOYSA-N | C13H24N4O3S | null | null | 317.1642 | [M+H]+ | Orbitrap | null | test | false | [
67.0543,
69.0084,
69.0449,
70.0651,
71.0604,
81.0699,
82.0652,
84.0808,
86.0712,
93.0699,
95.0603,
95.0855,
96.0444,
96.0807,
97.0396,
98.06,
108.0114,
109.0759,
110.06,
110.0713,
110.0964,
112.0506,
112.1121,
120.0807,
122.0712,
122.0964,
123.0554,
123.0917,
... | [
0.0012232941772634058,
0.0034055930196870794,
0.0014967831544274305,
0.002555501782778027,
0.0037156627029563943,
0.0015791408720487376,
0.0014169097835545425,
0.0018869376178894197,
0.004097646598345914,
0.0015669862723656125,
0.002957843304147511,
0.002149605080496856,
0.011077387335147838... | [
"C5H6",
"C2N2O",
"C3H4N2",
"C4H7N",
"C3H6N2",
"C6H8",
"C5H7N",
"C5H9N",
"C3H7N3",
"C7H8",
"C5H6N2",
"C7H10",
"C5H5NO",
"C6H9N",
"C4H4N2O",
"C5H7NO",
"C2H5NO2S",
"C6H8N2",
"C6H7NO",
"C5H7N3",
"C7H11N",
"C4H5N3O",
"C7H13N",
"C8H9N",
"C6H7N3",
"C8H11N",
"C6H6N2O",
... | Orbitrap | casmi_2016 |
casmi2016_Challenge-147 | CASMI2016 | casmi_2016 | Clc1ccc(COC(Cn2ccnc2)c2ccc(Cl)cc2Cl)c(Cl)c1 | BYBLEWFAAKGYCD-UHFFFAOYSA-N | C18H14Cl4N2O | null | null | 414.9933 | [M+H]+ | Orbitrap | null | test | false | [
69.0448,
81.0447,
82.0526,
89.0386,
98.9996,
122.9996,
124.0074,
158.9763,
227.0136,
414.9933
] | [
0.06020972013723971,
0.0015473557652601528,
0.0021257638410721066,
0.0011804624756800045,
0.001229581723203033,
0.007240655135499314,
0.001781617893247261,
1,
0.01800218085721406,
0.5805339240503582
] | [
"C3H4N2",
"C4H4N2",
"C4H5N2",
"C7H4",
"C5H3Cl",
"C7H3Cl",
"C7H4Cl",
"C7H4Cl2",
"C10H8Cl2N2",
"C18H14Cl4N2O"
] | Orbitrap | casmi_2016 |
casmi2016_Challenge-148 | CASMI2016 | casmi_2016 | COc1c(C)c2COC(=O)c2c(O)c1C\C=C(/C)CCC(O)=O | HPNSFSBZBAHARI-RUDMXATFSA-N | C17H20O6 | null | null | 321.1333 | [M+H]+ | Orbitrap | null | test | false | [
55.0181,
79.0543,
81.0699,
91.0542,
95.0491,
103.0542,
109.0648,
127.0753,
131.0492,
135.0804,
149.0596,
159.044,
161.0598,
175.0752,
177.0546,
179.0702,
191.0702,
193.0495,
195.0652,
207.0652,
215.1068,
219.0654,
221.081,
223.0602,
239.0913,
239.1063,
241.1223,
... | [
0.002404245812040306,
0.002137937666750561,
0.016392289480056645,
0.010691098904335915,
0.001537527350449195,
0.009622644482497661,
0.005143430390697187,
0.0018007869305247692,
0.003489429438548506,
0.0086129683473376,
0.0022668952242249495,
0.13906661055429523,
0.0017039313603900085,
0.00... | [
"C3H2O",
"C6H6",
"C6H8",
"C7H6",
"C6H6O",
"C8H6",
"C7H8O",
"C7H10O2",
"C9H6O",
"C9H10O",
"C9H8O2",
"C10H6O2",
"C10H8O2",
"C11H10O2",
"C10H8O3",
"C10H10O3",
"C11H10O3",
"C10H8O4",
"C10H10O4",
"C11H10O4",
"C14H14O2",
"C12H10O4",
"C12H12O4",
"C11H10O5",
"C12H14O5",
"C1... | Orbitrap | casmi_2016 |
casmi2016_Challenge-149 | CASMI2016 | casmi_2016 | COP(=S)(OC)Oc1ccc(cc1)[N+]([O-])=O | RLBIQVVOMOPOHC-UHFFFAOYSA-N | C8H10NO5PS | null | null | 264.009 | [M+H]+ | Orbitrap | null | test | false | [
78.9849,
78.9944,
92.0257,
95.0494,
108.0444,
122.0601,
123.0317,
123.0679,
123.9979,
124.9822,
127.0156,
138.0008,
139.009,
141.9849,
142.9927,
150.03,
153.9638,
154.9715,
157.0083,
185.9899,
199.9569,
217.9672,
231.9831,
249.9936,
264.0092
] | [
0.01243332045854613,
0.19361069985528995,
0.02140859084101325,
0.013581547772224166,
0.07534424141324104,
0.6571398015691327,
0.11993317842211129,
0.21816318959882705,
0.02099895298856595,
0.14824736588060441,
0.46675177712645255,
0.018402670189488542,
0.026847512070709796,
0.0197089279567... | [
"CH2O2S",
"CH3O2P",
"C6H3O",
"C6H6O",
"C6H5NO",
"C7H7NO",
"C6H4NO2",
"C7H8NO",
"C2H6NOPS",
"C2H5O2PS",
"C2H7O4P",
"C6H3NOS",
"C6H4NOS",
"C2H6O3PS",
"C2H7O3PS",
"C8H5O3",
"C6H2OPS",
"C6H3OPS",
"C3H9O3PS",
"C7H6O2PS",
"C6H2NO3PS",
"C6H4NO4PS",
"C7H6NO4PS",
"C7H8NO5PS",
... | Orbitrap | casmi_2016 |
casmi2016_Challenge-150 | CASMI2016 | casmi_2016 | CC\C(=C(/c1ccccc1)c1ccc(OCCN(C)C)cc1)c1ccccc1 | NKANXQFJJICGDU-QPLCGJKRSA-N | C26H29NO | null | null | 372.2322 | [M+H]+ | Orbitrap | null | test | false | [
56.0497,
57.0574,
58.0653,
70.0652,
72.0808,
91.0542,
105.0698,
107.0491,
115.0544,
128.0618,
129.0699,
167.0856,
178.0777,
179.0854,
191.0852,
192.0937,
193.1014,
194.0729,
205.1012,
206.109,
207.0806,
207.1168,
209.0962,
215.0853,
221.0958,
249.1275,
253.1012,
... | [
0.009486097084222845,
0.010082149789402148,
0.01827394710983461,
0.057828820480250315,
1,
0.024434933565769822,
0.006789292806992122,
0.004856873345310449,
0.001425705677883724,
0.0025249109093783985,
0.04088694938560394,
0.0029166150981241087,
0.006230906792997484,
0.0022905390406533356,
... | [
"C3H5N",
"C3H6N",
"C3H7N",
"C4H7N",
"C4H9N",
"C7H6",
"C8H8",
"C7H6O",
"C9H6",
"C10H7",
"C10H8",
"C13H10",
"C14H9",
"C14H10",
"C15H10",
"C15H11",
"C15H12",
"C14H9O",
"C16H12",
"C16H13",
"C15H10O",
"C16H14",
"C15H12O",
"C17H10",
"C16H12O",
"C18H16O",
"C20H12",
"C2... | Orbitrap | casmi_2016 |
casmi2016_Challenge-151 | CASMI2016 | casmi_2016 | COC(=O)C(N1CCc2sccc2C1)c1ccccc1Cl | GKTWGGQPFAXNFI-UHFFFAOYSA-N | C16H16ClNO2S | null | null | 322.0663 | [M+H]+ | Orbitrap | null | test | false | [
91.0542,
105.0334,
111.0262,
123.0262,
125.0152,
125.0416,
138.0374,
139.045,
148.0519,
152.0261,
154.0418,
155.0258,
183.0208,
184.0524,
201.0312,
212.0473,
262.0456,
322.0664
] | [
0.006352727498799158,
0.0038517077692905837,
0.008614860671217618,
0.0015944096196870794,
0.10271537621324459,
0.005247771436945739,
0.0037621833026324695,
0.0047850975847408194,
0.002941734368402895,
0.3112904243610837,
0.02880058896255159,
0.3671022079297488,
0.22361803558477153,
0.67971... | [
"C7H6",
"C7H4O",
"C6H6S",
"C7H6S",
"C7H5Cl",
"C7H8S",
"C7H7NS",
"C7H8NS",
"C9H7O2",
"C8H6ClN",
"C8H8ClN",
"C8H7ClO",
"C9H7ClO2",
"C9H10ClNO",
"C15H4O",
"C10H10ClNO2",
"C14H12ClNS",
"C16H16ClNO2S"
] | Orbitrap | casmi_2016 |
casmi2016_Challenge-152 | CASMI2016 | casmi_2016 | CCOC1Oc2ccc(OS(C)(=O)=O)cc2C1(C)C | IRCMYGHHKLLGHV-UHFFFAOYSA-N | C13H18O5S | null | null | 287.0948 | [M+H]+ | Orbitrap | null | test | false | [
55.0544,
57.0701,
71.0492,
77.0387,
79.0542,
81.0699,
91.0542,
93.0699,
95.0491,
103.0543,
103.0573,
105.0699,
107.0492,
109.0647,
115.0544,
116.0619,
117.0698,
121.0648,
123.0443,
130.0653,
133.0648,
134.0727,
135.0805,
137.0597,
145.0649,
147.0437,
147.1044,
1... | [
0.007494655112851114,
0.0028963499615748548,
0.009030978796624789,
0.002577923236401179,
0.004234796395099417,
0.010093724116201509,
0.02667460986835117,
0.03345446364506266,
0.006748414175998141,
0.021008970580037072,
0.002432197276487228,
0.04899883475042011,
0.008788515603746683,
0.0028... | [
"C4H6",
"C4H8",
"C4H6O",
"C6H4",
"C6H6",
"C6H8",
"C7H6",
"C7H8",
"C6H6O",
"C8H6",
"C5H10S",
"C8H8",
"C7H6O",
"C7H8O",
"C9H6",
"C9H7",
"C9H8",
"C8H8O",
"C7H6O2",
"C6H9O3",
"C9H8O",
"C9H9O",
"C9H10O",
"C8H8O2",
"C10H8O",
"C9H6O2",
"C7H14O3",
"C10H12O",
"C11HO",
... | Orbitrap | casmi_2016 |
casmi2016_Challenge-153 | CASMI2016 | casmi_2016 | OP(=O)(OC1=CC=CC=C1)OC1=CC=CC=C1 | ASMQGLCHMVWBQR-UHFFFAOYSA-N | C12H11O4P | null | null | 251.0468 | [M+H]+ | Orbitrap | null | test | false | [
50.0153,
53.0388,
77.0386,
81.0336,
94.0413,
95.0492,
98.9842,
105.0447,
109.0647,
129.01,
151.0539,
152.0621,
153.0699,
157.0049,
168.0569,
169.0648,
171.0804,
175.0155,
179.0603,
215.0256,
233.0363,
251.0468
] | [
0.0029669692306267576,
0.037036707789841125,
0.06775840408812112,
0.0043942075478567676,
0.011591263115203202,
0.2129120283160388,
0.0036251127621724473,
0.045241651983745246,
0.0020929807284039903,
0.002226652505771787,
0.0018834406712081495,
0.09127278823444789,
0.13326720680027418,
0.00... | [
"C4H",
"C4H4",
"C6H4",
"C5H4O",
"C6H5O",
"C6H6O",
"H3O4P",
"C4H9OP",
"C7H8O",
"C5H5O2P",
"C12H6",
"C12H7",
"C12H8",
"C6H5O3P",
"C12H7O",
"C12H8O",
"C12H10O",
"C6H7O4P",
"C10H11OP",
"C12H7O2P",
"C12H9O3P",
"C12H11O4P"
] | Orbitrap | casmi_2016 |
casmi2016_Challenge-154 | CASMI2016 | casmi_2016 | C1CN(CCO1)SC1=NC2=CC=CC=C2S1 | MHKLKWCYGIBEQF-UHFFFAOYSA-N | C11H12N2OS2 | null | null | 253.0464 | [M+H]+ | Orbitrap | null | test | false | [
56.0497,
57.0575,
58.0653,
68.0496,
72.0445,
86.0601,
87.0679,
118.0322,
136.0216,
148.0214,
162.0373,
163.0327,
163.0453,
165.9781,
166.9859,
167.9937,
175.0325,
176.0406,
182.0091,
192.0353,
198.0043,
205.0432,
219.0592,
220.0666,
253.0465
] | [
0.14940983926755277,
0.06955517876812935,
0.03183223682821054,
0.0028148584468428053,
0.003439961993419639,
0.7354594792813762,
0.28973417530617324,
0.010059038562114101,
0.034677359426575294,
0.0034179884124829417,
0.0022900269021633277,
0.0026099359579577824,
0.003472996186982863,
0.0480... | [
"C3H5N",
"C3H6N",
"C3H7N",
"C4H5N",
"C3H5NO",
"C4H7NO",
"C4H8NO",
"C4H7NOS",
"C7H5NS",
"C8H5NS",
"C9H7NS",
"C8H6N2S",
"C9H8NS",
"C7H3NS2",
"C7H4NS2",
"C7H5NS2",
"C9H6N2S",
"C9H7N2S",
"C8H7NS2",
"C9H7N2OS",
"C8H7NOS2",
"C10H8N2OS",
"C11H10N2OS",
"C11H11N2OS",
"C11H12N2... | Orbitrap | casmi_2016 |
casmi2016_Challenge-155 | CASMI2016 | casmi_2016 | CC12CCC3C(CCC4=CC(=O)CCC34)C1CCC2(O)C#C | VIKNJXKGJWUCNN-UHFFFAOYSA-N | C20H26O2 | null | null | 299.2006 | [M+H]+ | Orbitrap | null | test | false | [
53.0388,
55.0181,
55.0544,
67.0543,
69.07,
77.0387,
79.0542,
81.0335,
81.0699,
83.0492,
91.0542,
93.0699,
95.0492,
95.0855,
97.0648,
103.0541,
105.0699,
107.0492,
107.0855,
109.0648,
109.1012,
111.0804,
115.0542,
116.0622,
117.0699,
119.0855,
121.0648,
121.1012,... | [
0.002539745957472936,
0.0034136636556986347,
0.005721620623671283,
0.018337927079886213,
0.006026549703094293,
0.0030109346423700446,
0.04828727655887347,
0.004026973402639172,
0.04465792779771496,
0.08277818234023909,
0.05374548732896827,
0.04025335079861834,
0.007181858244172833,
0.02748... | [
"C4H4",
"C3H2O",
"C4H6",
"C5H6",
"C5H8",
"C6H4",
"C6H6",
"C5H4O",
"C6H8",
"C5H6O",
"C7H6",
"C7H8",
"C6H6O",
"C7H10",
"C6H8O",
"C8H6",
"C8H8",
"C7H6O",
"C8H10",
"C7H8O",
"C8H12",
"C7H10O",
"C9H6",
"C9H7",
"C9H8",
"C9H10",
"C8H8O",
"C9H12",
"C8H10O",
"C9H14",
... | Orbitrap | casmi_2016 |
casmi2016_Challenge-156 | CASMI2016 | casmi_2016 | CCOC1=Nc2cccc(C(O)=O)c2N1Cc1ccc(-c2ccccc2C2NN=NN=2)cc1 | HTQMVQVXFRQIKW-UHFFFAOYSA-N | C24H20N6O3 | null | null | 441.167 | [M+H]+ | Orbitrap | null | test | false | [
56.0497,
67.0419,
80.0496,
105.0451,
108.0807,
115.0545,
116.0496,
129.0449,
129.0698,
140.0496,
145.0396,
151.0499,
152.0622,
153.07,
161.0347,
163.0541,
165.0701,
166.0654,
166.078,
167.0733,
167.0857,
168.0806,
173.0346,
177.0576,
177.0702,
178.0653,
178.0779,
... | [
0.0021716400310268515,
0.0028064953020512963,
0.0033998891593948594,
0.0019082604999113594,
0.0021266276719267155,
0.0025616823708603134,
0.002361176401066242,
0.0022536072441416057,
0.0026506050715166796,
0.009481106787629506,
0.003754451325695163,
0.0022214304613620405,
0.04015501181075325... | [
"C3H5N",
"C4H4N",
"C5H5N",
"C6H4N2",
"C7H9N",
"C9H6",
"C8H5N",
"C8H4N2",
"C10H8",
"C10H5N",
"C8H4N2O",
"C7H6N2O2",
"C12H7",
"C12H8",
"C8H4N2O2",
"C13H6",
"C13H8",
"C12H7N",
"C13H9",
"C12H8N",
"C13H10",
"C12H9N",
"C9H4N2O2",
"C13H6N",
"C14H8",
"C13H7N",
"C14H9",
... | Orbitrap | casmi_2016 |
casmi2016_Challenge-157 | CASMI2016 | casmi_2016 | CCOC(=O)C1=CC=C(C=C1)N(C)C | FZUGPQWGEGAKET-UHFFFAOYSA-N | C11H15NO2 | null | null | 194.1176 | [M+H]+ | Orbitrap | null | test | false | [
107.073,
121.0886,
122.0964,
134.06,
135.0678,
148.0757,
150.0549,
151.0628,
164.0705,
166.0863,
178.0859,
179.0941,
194.1175
] | [
0.01673532422169291,
0.010946352109603496,
0.008197436209638757,
0.07327476846743324,
0.004245315127809021,
0.002275663270094693,
0.007162356267169938,
0.2806745708625365,
0.006400590975620273,
0.41911207165523906,
0.004198871952534239,
0.25938341691589234,
1
] | [
"C7H8N",
"C8H10N",
"C8H11N",
"C8H7NO",
"C8H8NO",
"C9H9NO",
"C8H7NO2",
"C8H8NO2",
"C9H9NO2",
"C9H11NO2",
"C10H11NO2",
"C10H12NO2",
"C11H15NO2"
] | Orbitrap | casmi_2016 |
casmi2016_Challenge-158 | CASMI2016 | casmi_2016 | COP(=S)(OC)Oc1ccc(SC)c(C)c1 | PNVJTZOFSHSLTO-UHFFFAOYSA-N | C10H15O3PS2 | null | null | 279.0273 | [M+H]+ | Orbitrap | null | test | false | [
58.9951,
61.0108,
62.0187,
77.0388,
78.0466,
78.9944,
79.0543,
91.0542,
92.0621,
93.01,
93.0699,
95.0492,
97.0107,
103.0542,
104.062,
105.0699,
107.0492,
109.0107,
109.0648,
110.0183,
121.0106,
122.0184,
124.982,
125.0419,
135.0262,
136.0344,
137.0419,
138.0133,... | [
0.009866871675076183,
0.004036675832684299,
0.0016620906389844812,
0.0010327667783309657,
0.0017088642380104734,
0.008885244877878385,
0.003129937565813056,
0.01974859095326245,
0.001044761636154456,
0.0019547683431204604,
0.008861943755921272,
0.0017725417014877178,
0.026995725388074904,
... | [
"C2H2S",
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"C2H5S",
"C6H4",
"C6H5",
"CH3O2P",
"C6H6",
"C7H6",
"C7H7",
"C2H5O2P",
"C7H8",
"C6H6O",
"C5H4S",
"C8H6",
"C8H7",
"C8H8",
"C7H6O",
"C6H4S",
"C7H8O",
"C6H5S",
"C7H4S",
"C7H5S",
"C2H5O2PS",
"C7H8S",
"C8H6S",
"C8H7S",
"C8H8S",
"C7H5OS",
"C8H9S",
... | Orbitrap | casmi_2016 |
casmi2016_Challenge-159 | CASMI2016 | casmi_2016 | C=CCOC(=O)C1=CC=CC=C1C(=O)OCC=C | QUDWYFHPNIMBFC-UHFFFAOYSA-N | C14H14O4 | null | null | 247.0965 | [M+H]+ | Orbitrap | null | test | false | [
53.0024,
149.0231,
189.0546
] | [
0.059747670723766584,
0.027817270420919766,
1
] | [
"C3O",
"C8H4O3",
"C11H8O3"
] | Orbitrap | casmi_2016 |
casmi2016_Challenge-160 | CASMI2016 | casmi_2016 | N1C2=CC=CC=C2C=CC2=CC=CC=C12 | LCGTWRLJTMHIQZ-UHFFFAOYSA-N | C14H11N | null | null | 194.0964 | [M+H]+ | Orbitrap | null | test | false | [
107.073,
116.0494,
121.0884,
122.0964,
165.07,
167.0855,
177.0697,
179.073,
192.0806,
193.0888,
194.0965
] | [
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0.001032974899248419,
0.002272491895518236,
0.0011249827339825597,
0.0013178926247166926,
0.0029307768900292694,
0.001906705816833891,
0.010478099638841921,
0.0012739062776467207,
0.02231880595334692,
1
] | [
"C7H8N",
"C8H5N",
"C8H10N",
"C8H11N",
"C13H8",
"C13H10",
"C14H8",
"C13H8N",
"C14H9N",
"C14H10N",
"C14H11N"
] | Orbitrap | casmi_2016 |
casmi2016_Challenge-161 | CASMI2016 | casmi_2016 | CCC12CCC3C(CCC4=CC(=O)CCC34)C1C=CC2(O)C#C | SIGSPDASOTUPFS-UHFFFAOYSA-N | C21H26O2 | null | null | 311.2006 | [M+H]+ | Orbitrap | null | test | false | [
53.0024,
53.0388,
55.018,
55.0544,
57.0336,
65.0388,
67.0543,
69.0336,
69.0699,
71.0492,
77.0386,
79.0542,
81.0335,
81.0699,
83.0491,
91.0542,
93.0698,
95.0492,
95.0855,
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97.1012,
103.0542,
105.0335,
105.0699,
107.0491,
107.0855,
109.0648,
109.1012,
11... | [
0.006792298241343472,
0.004189419131243139,
0.008881045683616159,
0.007502990773485465,
0.005447987037959236,
0.0034135653771569046,
0.028782190126522535,
0.0044241408351581735,
0.006575408351086472,
0.00292342381718035,
0.0058394318347562675,
0.05122050534599987,
0.07599817916311831,
0.04... | [
"C3O",
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"C3H2O",
"C4H6",
"C3H4O",
"C5H4",
"C5H6",
"C4H4O",
"C5H8",
"C4H6O",
"C6H4",
"C6H6",
"C5H4O",
"C6H8",
"C5H6O",
"C7H6",
"C7H8",
"C6H6O",
"C7H10",
"C6H8O",
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"C8H6",
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"C8H8",
"C7H6O",
"C8H10",
"C7H8O",
"C8H12",
"C7H10O",
"C9H6",
... | Orbitrap | casmi_2016 |
casmi2016_Challenge-162 | CASMI2016 | casmi_2016 | O=C1C2=CC=CC=C2CC2=CC=CC=C12 | RJGDLRCDCYRQOQ-UHFFFAOYSA-N | C14H10O | null | null | 195.0804 | [M+H]+ | Orbitrap | null | test | false | [
55.0544,
57.07,
69.0699,
71.0856,
83.0855,
152.0619,
165.0696,
166.0776,
167.0855,
176.0619,
177.0699,
178.0777,
181.0646,
194.0727,
195.0805
] | [
0.005798728167588588,
0.01654844912236692,
0.04148697744487314,
0.013742501806371637,
0.008051155177164527,
0.007201851939572783,
0.009303289297673366,
0.0033500938379209277,
0.01824874021006618,
0.0037440930146291082,
0.0895240118997025,
0.022184678899511028,
0.026984757092218693,
0.04033... | [
"C4H6",
"C4H8",
"C5H8",
"C5H10",
"C6H10",
"C12H7",
"C13H8",
"C13H9",
"C13H10",
"C14H7",
"C14H8",
"C14H9",
"C13H8O",
"C14H9O",
"C14H10O"
] | Orbitrap | casmi_2016 |
casmi2016_Challenge-163 | CASMI2016 | casmi_2016 | CCN(CC)C1=CC=C2C(C)=CC(=O)OC2=C1 | AFYCEAFSNDLKSX-UHFFFAOYSA-N | C14H17NO2 | null | null | 232.1332 | [M+H]+ | Orbitrap | null | test | false | [
67.018,
68.0132,
91.0543,
96.0444,
105.0699,
117.0699,
118.0653,
130.065,
131.0729,
132.0808,
144.0809,
147.0679,
148.0758,
148.1121,
158.0965,
159.1044,
160.0757,
160.1123,
161.12,
162.0912,
172.1121,
173.1197,
174.0913,
175.0628,
175.0992,
176.0706,
176.1071,
... | [
0.0013971941076237819,
0.0047775256016875595,
0.0015078062198888862,
0.004601438805483319,
0.001966636429300932,
0.0011480608465066207,
0.0019112405578320534,
0.0024457215984133233,
0.0017230933025664517,
0.004329731678005586,
0.008354619800123697,
0.0016640467509852117,
0.001136170827711404... | [
"C4H2O",
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"C7H6",
"C5H5NO",
"C8H8",
"C9H8",
"C8H7N",
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"C9H9N",
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"C12H13N",
"C12H14N",
"C11H11NO",
"C10H8NO2",
"C11H12NO",
"C10H9NO2",
... | Orbitrap | casmi_2016 |
casmi2016_Challenge-164 | CASMI2016 | casmi_2016 | CC(C)(C)C1=CC=C(C=C1)C(=O)CCCN1CCC(CC1)OC(C1=CC=CC=C1)C1=CC=CC=C1 | MJJALKDDGIKVBE-UHFFFAOYSA-N | C32H39NO2 | null | null | 470.3054 | [M+H]+ | Orbitrap | null | test | false | [
91.0542,
105.0699,
146.0727,
152.0621,
161.0961,
165.0699,
166.0778,
167.0855,
169.0647,
173.0963,
188.1196,
203.1431,
284.2014,
302.2116,
470.3057
] | [
0.0022934630704978653,
0.0024109383297573057,
0.00737529159222139,
0.04546856136659171,
0.32954265997644294,
0.055541585368953546,
0.020806102236206468,
1,
0.0013585672834216672,
0.0017412581478913483,
0.014913327590557817,
0.5572450235233803,
0.0021073036214245594,
0.01374668834001682,
... | [
"C7H6",
"C8H8",
"C10H9O",
"C12H7",
"C11H12O",
"C13H8",
"C13H9",
"C13H10",
"C12H8O",
"C12H12O",
"C13H15O",
"C14H18O",
"C19H25NO",
"C19H27NO2",
"C32H39NO2"
] | Orbitrap | casmi_2016 |
casmi2016_Challenge-165 | CASMI2016 | casmi_2016 | CC12CCC3C(C4CC4C4=CC(=O)CCC34C)C1C1CC1C21CCC(=O)O1 | METQSPRSQINEEU-UHFFFAOYSA-N | C24H30O3 | null | null | 367.2268 | [M+H]+ | Orbitrap | null | test | false | [
55.018,
55.0544,
65.0387,
67.0543,
69.0336,
69.0699,
71.0491,
77.0386,
79.0542,
81.0699,
83.0491,
85.0284,
85.0648,
91.0542,
93.0699,
95.0491,
95.0855,
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99.044,
103.0543,
105.0699,
107.049,
107.0855,
109.0648,
109.1011,
111.0441,
111.0804,
115.0543,
11... | [
0.007006838819364893,
0.005815989348387537,
0.0035983952119369497,
0.03578831385281687,
0.003838255320573909,
0.008446943905321481,
0.0023892962736099814,
0.0028600020719995426,
0.03706353277317256,
0.034871285748968535,
0.05942190776741701,
0.006282515393491549,
0.0029889587539538914,
0.0... | [
"C3H2O",
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"C5H4",
"C5H6",
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"C5H8",
"C4H6O",
"C6H4",
"C6H6",
"C6H8",
"C5H6O",
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"C5H8O",
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"C7H8O",
"C8H12",
"C6H6O2",
"C7H10O",
"C9H6",
"C9H7",
"C9H8"... | Orbitrap | casmi_2016 |
casmi2016_Challenge-166 | CASMI2016 | casmi_2016 | O=C1C=C(OC2=CC=CC=C12)C1=CC=CC=C1 | VHBFFQKBGNRLFZ-UHFFFAOYSA-N | C15H10O2 | null | null | 223.0754 | [M+H]+ | Orbitrap | null | test | false | [
65.0385,
77.0389,
93.0334,
95.0491,
103.0541,
105.0334,
121.0283,
129.0333,
152.062,
165.0698,
167.0854,
177.0699,
178.0775,
179.0852,
223.0751
] | [
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0.008467373160129093,
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0.0018257002725874318,
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0.002504029901672473,
0.0018333385173958288,
0.007767038599586783,
0.0015376000052783182,
0.012307085718002082,
... | [
"C5H4",
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"C6H4O",
"C6H6O",
"C8H6",
"C7H4O",
"C7H4O2",
"C9H4O",
"C12H7",
"C13H8",
"C13H10",
"C14H8",
"C14H9",
"C14H10",
"C15H10O2"
] | Orbitrap | casmi_2016 |
casmi2016_Challenge-167 | CASMI2016 | casmi_2016 | CC12CCC3C(C=CC4=CC(=O)CCC34C)C1CCC21CCC(=O)O1 | UJVLDDZCTMKXJK-UHFFFAOYSA-N | C22H28O3 | null | null | 341.2111 | [M+H]+ | Orbitrap | null | test | false | [
67.0543,
69.0699,
71.0492,
79.0542,
81.0699,
83.0491,
85.0647,
91.0542,
93.0699,
95.0491,
95.0854,
97.0648,
99.044,
105.0699,
107.0855,
109.0647,
109.101,
111.044,
111.0805,
113.0596,
117.0699,
119.0855,
121.0648,
121.1011,
123.0804,
125.0596,
129.0699,
131.0855... | [
0.005270005325596264,
0.0022207742331977203,
0.007492634528472621,
0.022840539315579663,
0.008516528509208377,
0.026855929689513166,
0.001767842285076629,
0.023676462378455134,
0.019331006663855364,
0.002141980404265902,
0.0057064958554339535,
0.07369164218080407,
0.03938040306736682,
0.03... | [
"C5H6",
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"C4H6O",
"C6H6",
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"C5H6O",
"C5H8O",
"C7H6",
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"C5H6O2",
"C8H8",
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"C9H12",
"C8H10O",
"C7H8O2",
"C10H8",
"C10H10",
"C9H8O",
... | Orbitrap | casmi_2016 |
casmi2016_Challenge-168 | CASMI2016 | casmi_2016 | CC(C)OC(=O)Nc1cccc(Cl)c1 | CWJSHJJYOPWUGX-UHFFFAOYSA-N | C10H12ClNO2 | null | null | 214.0629 | [M+H]+ | Orbitrap | null | test | false | [
53.0023,
68.0246,
69.0336,
71.0492,
72.0445,
77.0389,
79.0543,
81.0699,
91.0544,
93.0574,
94.0652,
95.0492,
95.0857,
96.0557,
105.0448,
106.0652,
107.0855,
109.0648,
109.1014,
111.044,
124.087,
126.0106,
134.0601,
137.0959,
154.0055
] | [
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0.012878567200292278,
0.23121511311236204,
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0.02019218373125147,
0.01952706618031154,
0.06265844496319549,
0.020289430965392923,
1,
0.28861462393200904,
0.022076014326569596,
0.21274973691946636,
0.01484... | [
"C3O",
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"C4H4O",
"C4H6O",
"C3H5NO",
"C6H4",
"C6H6",
"C6H8",
"C7H6",
"C6H6N",
"C6H7N",
"C6H6O",
"C7H10",
"C6H7O",
"C5H9Cl",
"C7H7N",
"C8H10",
"C7H8O",
"C8H12",
"C6H6O2",
"C8H11O",
"C6H4ClN",
"C8H7NO",
"C9H12O",
"C7H4ClNO"
] | Orbitrap | casmi_2016 |
casmi2016_Challenge-169 | CASMI2016 | casmi_2016 | CC(C)(C)C(O)C(Oc1ccc(Cl)cc1)n1cncn1 | BAZVSMNPJJMILC-UHFFFAOYSA-N | C14H18ClN3O2 | null | null | 296.116 | [M+H]+ | Orbitrap | null | test | false | [
57.0701,
59.0493,
69.0699,
70.0401,
99.0805,
127.0122,
141.0101,
169.0414,
209.0729,
227.0833,
296.1164
] | [
0.006618912021624745,
0.002313763857918253,
0.003684918633244393,
1,
0.04276386289938284,
0.0011229940575121248,
0.0015888542239150683,
0.0013724897181178635,
0.001603857386932504,
0.01495610296327413,
0.00311216342090713
] | [
"C4H8",
"C3H6O",
"C5H8",
"C2H3N3",
"C6H10O",
"CH5ClN3O2",
"C7H5ClO",
"C9H9ClO",
"C12H13ClO",
"C12H15ClO2",
"C14H18ClN3O2"
] | Orbitrap | casmi_2016 |
casmi2016_Challenge-170 | CASMI2016 | casmi_2016 | CCOC(=O)C1=C(C)NC(C)=C(C1C1=CC=CC(=C1)[N+]([O-])=O)C(=O)OC | PVHUJELLJLJGLN-UHFFFAOYSA-N | C18H20N2O6 | null | null | 361.1394 | [M+H]+ | Orbitrap | null | test | false | [
67.018,
84.0444,
85.0284,
99.0441,
106.065,
110.0234,
113.0596,
115.0541,
118.0413,
126.0549,
128.0496,
128.062,
134.06,
139.0539,
140.0618,
140.0705,
141.07,
142.0499,
142.0775,
150.0187,
152.0341,
152.0705,
153.0695,
154.041,
154.0861,
156.0572,
156.0655,
166.... | [
0.025938596513775596,
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0.004756136621516343,
0.01538339572557368,
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0.0018731278556086688,
0.002334272020184263,
0.0018835268727702321,
0.0017303830448076383,
0.004977228890470131,
0.0011605716654330522,
0.0025481363854849164,
0.006718477539184625,
... | [
"C4H2O",
"C4H5NO",
"C4H4O2",
"C5H6O2",
"C7H7N",
"C5H3NO2",
"C6H8O2",
"C9H6",
"C8H5O",
"C6H7NO2",
"C9H5N",
"C10H7",
"C8H7NO",
"C11H6",
"C11H7",
"C7H9NO2",
"C11H8",
"C6H7NO3",
"C11H9",
"C7H3NO3",
"C7H5NO3",
"C8H9NO2",
"C12H8",
"C11H5O",
"C8H11NO2",
"C11H7O",
"C7H9NO... | Orbitrap | casmi_2016 |
casmi2016_Challenge-171 | CASMI2016 | casmi_2016 | CC1=NC2=C(S1)C=CC1=CC=CC=C21 | OUXMJRMYZCEVKO-UHFFFAOYSA-N | C12H9NS | null | null | 200.0528 | [M+H]+ | Orbitrap | null | test | false | [
115.0542,
159.0263,
167.0725,
168.0807,
185.0295,
199.045,
200.0528
] | [
0.03482807310112553,
0.18861180526008645,
0.0014071603894947708,
0.0015717747729106168,
0.0011599790480267692,
0.0010026604106793929,
1
] | [
"C9H6",
"C10H6S",
"C12H8N",
"C12H9N",
"C11H6NS",
"C12H8NS",
"C12H9NS"
] | Orbitrap | casmi_2016 |
casmi2016_Challenge-172 | CASMI2016 | casmi_2016 | CCC12CCC3C(CCC4=CC(=O)CCC34)C1CCC2(O)C#C | WWYNJERNGUHSAO-UHFFFAOYSA-N | C21H28O2 | null | null | 313.2162 | [M+H]+ | Orbitrap | null | test | false | [
53.0388,
55.0544,
57.0337,
57.0701,
65.0387,
67.0543,
69.0336,
69.07,
71.0493,
77.0387,
79.0542,
81.0336,
81.0699,
83.0491,
91.0542,
93.0699,
95.0491,
95.0855,
97.0648,
97.1012,
103.0542,
105.0699,
107.0491,
107.0855,
109.0648,
109.1011,
111.0805,
115.0542,
11... | [
0.0030314323330750325,
0.01025012130436923,
0.00509895321085221,
0.0027639764234910665,
0.0017244810290121839,
0.046908338261816396,
0.0010993579603722423,
0.014299878859148544,
0.0013042026993858272,
0.0018714049756909314,
0.05983909248668535,
0.005924486674678464,
0.07038957119787613,
0.... | [
"C4H4",
"C4H6",
"C3H4O",
"C4H8",
"C5H4",
"C5H6",
"C4H4O",
"C5H8",
"C4H6O",
"C6H4",
"C6H6",
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"C6H8",
"C5H6O",
"C7H6",
"C7H8",
"C6H6O",
"C7H10",
"C6H8O",
"C7H12",
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"C8H10",
"C7H8O",
"C8H12",
"C7H10O",
"C9H6",
"C9H7",
"C9H8",
"... | Orbitrap | casmi_2016 |
casmi2016_Challenge-173 | CASMI2016 | casmi_2016 | CCCCCCCCC(=O)NCC1=CC=C(O)C(OC)=C1 | RGOVYLWUIBMPGK-UHFFFAOYSA-N | C17H27NO3 | null | null | 294.2064 | [M+H]+ | Orbitrap | null | test | false | [
57.0701,
71.0857,
81.0699,
91.0543,
94.0414,
122.0363,
137.0597,
141.1274,
158.1541,
170.1539,
294.2064
] | [
0.007114992485790535,
0.0102230008133264,
0.0028863490701137324,
0.0016952497665452,
0.007505592147616953,
0.030047621981556142,
1,
0.021677656646658054,
0.011140590569564651,
0.008518945053006098,
0.016440325192630705
] | [
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"C6H5O",
"C7H5O2",
"C8H8O2",
"C9H16O",
"C9H19NO",
"C10H19NO",
"C17H27NO3"
] | Orbitrap | casmi_2016 |
casmi2016_Challenge-174 | CASMI2016 | casmi_2016 | CC(=O)C1(O)CCC2C3C=C(Cl)C4=CC(=O)C5CC5C4(C)C3CCC12C | DUSHUSLJJMDGTE-UHFFFAOYSA-N | C22H27ClO3 | null | null | 375.1721 | [M+H]+ | Orbitrap | null | test | false | [
55.0181,
55.0545,
59.0493,
61.0285,
67.0543,
69.0335,
69.07,
71.0492,
79.0542,
81.0699,
83.0491,
85.0648,
87.044,
91.0542,
93.0699,
95.0492,
95.0855,
97.0648,
99.0441,
99.0804,
105.0699,
107.0491,
107.0855,
109.0648,
109.1012,
111.0805,
113.0597,
115.0544,
117... | [
0.003000241081915835,
0.002959355270957073,
0.008451512789021865,
0.006402160766752624,
0.008076554098439291,
0.0038893661383318065,
0.003991266854320178,
0.004030226190279664,
0.007704188440090988,
0.011383900524742512,
0.009781552997373951,
0.008339411255535306,
0.01602673642053158,
0.01... | [
"C3H2O",
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"C3H6O",
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"C5H8",
"C4H6O",
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"C7H8O",
"C8H12",
"C7H10O",
"C6H8O2",
"C9H6",
"C9H8",
"... | Orbitrap | casmi_2016 |
casmi2016_Challenge-175 | CASMI2016 | casmi_2016 | CC(=O)C1=C2C=CC=CC2=CC2=CC=CC=C12 | NXXNVJDXUHMAHU-UHFFFAOYSA-N | C16H12O | null | null | 221.0961 | [M+H]+ | Orbitrap | null | test | false | [
177.0695,
178.0778,
179.0855,
193.1012,
202.0776,
203.0855,
205.0651,
221.0961
] | [
0.0019970712702158137,
0.16365555552253533,
0.47200804471996527,
0.10845811515212753,
0.0070025022734432115,
0.036682481708440566,
0.002749781571142428,
1
] | [
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"C14H9",
"C14H10",
"C15H12",
"C16H9",
"C16H10",
"C15H8O",
"C16H12O"
] | Orbitrap | casmi_2016 |
casmi2016_Challenge-176 | CASMI2016 | casmi_2016 | CCCCC(=O)N(CC1=CC=C(C=C1)C1=CC=CC=C1C1=NNN=N1)[C@@H](C(C)C)C(O)=O | ACWBQPMHZXGDFX-QFIPXVFZSA-N | C24H29N5O3 | null | null | 436.2343 | [M+H]+ | Orbitrap | null | test | false | [
55.0544,
57.0701,
67.0418,
72.0808,
79.0542,
80.0496,
83.0493,
84.0808,
85.0648,
98.06,
105.0447,
115.0542,
129.0445,
140.0494,
141.0701,
152.0618,
153.0699,
163.0541,
165.0698,
166.0651,
167.0669,
167.073,
167.0857,
168.0686,
177.0579,
178.0656,
178.0777,
179.0... | [
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0.00467209432848468,
0.0027225634133203817,
0.002261575990710015,
0.004623485630361407,
0.009433268274157901,
0.0027871328150127815,
0.011417344384351179,
0.0035931443086569177,
0.007479022613983804,
0.0035984645431799598,
0.0048474763842943445,
0.007155021138849886,
... | [
"C4H6",
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"C4H4N",
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"C6H6",
"C5H5N",
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"C5H8O",
"C5H7NO",
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"C9H6",
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"C11H8",
"C12H7",
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"C13H6",
"C13H8",
"C12H7N",
"C7H8N3O2",
"C12H8N",
"C13H10",
"C11H7N2",
"C13H6N",
"C13H7N",
"C14H9",
"C13H8N",... | Orbitrap | casmi_2016 |
casmi2016_Challenge-177 | CASMI2016 | casmi_2016 | CO\N=C(\C1=NOCCO1)C1=C(OC2=C(F)C(OC3=C(Cl)C=CC=C3)=NC=N2)C=CC=C1 | UFEODZBUAFNAEU-NLRVBDNBSA-N | C21H16ClFN4O5 | null | null | 459.0866 | [M+H]+ | Orbitrap | null | test | false | [
63.0231,
65.0387,
73.0196,
73.0285,
75.0229,
77.0386,
78.0338,
79.0418,
79.0542,
80.0495,
81.0336,
86.0238,
86.9877,
86.9997,
90.0338,
91.019,
91.0418,
91.0542,
92.0256,
92.0496,
93.0335,
94.0413,
95.0492,
96.0443,
97.0035,
98.9996,
102.0337,
104.0141,
104.049... | [
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0.0333059757393908,
0.0025140241975436673,
0.005989521837140973,
0.008386885750483327,
0.008948900364869136,
0.013814233119634612,
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0.0025717422974212505,
0.0028091752640168398,
0.006749043243334148,
0.0023511924991258416,
0... | [
"C5H2",
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"C2HFN2",
"C3H4O2",
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"C6H4",
"C5H3N",
"C5H4N",
"C6H6",
"C5H5N",
"C5H4O",
"C3H3NO2",
"C3HClN",
"C4H3Cl",
"C6H3N",
"C3H3FO2",
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"C6H3O",
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"C6H6O",
"C5H5NO",
"H3ClN3O",
"C5H3Cl",
"C2H2FN4",
"C3H2FNO2",... | Orbitrap | casmi_2016 |
casmi2016_Challenge-178 | CASMI2016 | casmi_2016 | CN(C)C1=CC=C(C=C1)C(=O)C2=CC=C(C=C2)N(C)C | VVBLNCFGVYUYGU-UHFFFAOYSA-N | C17H20N2O | null | null | 269.1648 | [M+H]+ | Orbitrap | null | test | false | [
79.0542,
81.0334,
91.0542,
92.0621,
93.0698,
95.0491,
96.0807,
103.0542,
105.0572,
118.0651,
119.0727,
120.0807,
124.0758,
148.0755,
254.142,
269.1647
] | [
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0.0019292649338047477,
0.004308784794341945,
0.0011634267198347128,
0.005103250860329952,
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0.001593726233465391,
0.0024029097323511116,
0.007538191937586561,
0.0029505743714474484,
0.0015872743506620878,
0.033916390007632344,
0.0020223970292694133,
... | [
"C6H6",
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"C7H6",
"C7H7",
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"C6H6O",
"C6H9N",
"C8H6",
"C7H6N",
"C8H7N",
"C8H8N",
"C8H9N",
"C7H9NO",
"C9H9NO",
"C16H17N2O",
"C17H20N2O"
] | Orbitrap | casmi_2016 |
casmi2016_Challenge-179 | CASMI2016 | casmi_2016 | FC1=CC=CC(F)=C1C(=O)NC(=O)NC1=CC=C(Cl)C=C1 | QQQYTWIFVNKMRW-UHFFFAOYSA-N | C14H9ClF2N2O2 | null | null | 311.0393 | [M+H]+ | Orbitrap | null | test | false | [
93.0573,
113.0198,
126.0104,
128.0261,
140.0306,
141.0145,
158.0412,
311.0393
] | [
0.0011563326135273933,
0.0013182570751285585,
0.0019064055362015921,
0.007039549093499264,
0.007784716824149893,
0.4704842731397918,
1,
0.08037602316638964
] | [
"C6H6N",
"C6H2F2",
"C6H4ClN",
"C6H6ClN",
"C7H3F2N",
"C7H2F2O",
"C7H5F2NO",
"C14H9ClF2N2O2"
] | Orbitrap | casmi_2016 |
casmi2016_Challenge-180 | CASMI2016 | casmi_2016 | CC(=O)C1=CC2=CC=CC=C2C2=CC=CC=C12 | UIFAWZBYTTXSOG-UHFFFAOYSA-N | C16H12O | null | null | 221.0961 | [M+H]+ | Orbitrap | null | test | false | [
81.07,
178.0772,
179.0856,
203.0856,
221.0962
] | [
0.0014575003023698007,
0.0016908830703537962,
0.05587913305776587,
0.012489455988712912,
1
] | [
"C6H8",
"C14H9",
"C14H10",
"C16H10",
"C16H12O"
] | Orbitrap | casmi_2016 |
casmi2016_Challenge-181 | CASMI2016 | casmi_2016 | COC1=CC=CC=C1OC1=C(OCCO)N=C(N=C1NS(=O)(=O)C1=CC=C(C=C1)C(C)(C)C)C1=NC=CC=N1 | GJPICJJJRGTNOD-UHFFFAOYSA-N | C27H29N5O6S | null | null | 552.1911 | [M+H]+ | Orbitrap | null | test | false | [
51.0232,
52.0184,
53.0388,
57.0701,
65.0387,
67.0543,
69.0448,
77.0386,
78.0464,
79.0293,
79.0543,
80.0131,
80.0369,
81.0447,
91.0542,
93.0699,
94.0412,
95.0492,
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104.0494,
105.0447,
105.0572,
105.0699,
106.0399,
107.0478,
108.057,
109.0522,
109.0647,
... | [
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0.003624113428494445,
0.008596888133880619,
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0.0026380132144191715,
0.0029520879380091356,
0.018228125427241438,
0.036601507547882606,
0.... | [
"C4H2",
"C3HN",
"C4H4",
"C4H8",
"C5H4",
"C5H6",
"C3H4N2",
"C6H4",
"C6H5",
"C4H2N2",
"C6H6",
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"C4H3N2",
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"C5H4N3",
"C7H7O",
"C6H6NO",
"C7H8O",
"C4H3N2O2"... | Orbitrap | casmi_2016 |
casmi2016_Challenge-182 | CASMI2016 | casmi_2016 | CC1=CC=C(C=C1)C1=CC(=NN1C1=CC=C(C=C1)S(N)(=O)=O)C(F)(F)F | RZEKVGVHFLEQIL-UHFFFAOYSA-N | C17H14F3N3O2S | null | null | 382.0832 | [M+H]+ | Orbitrap | null | test | false | [
65.0387,
79.9801,
91.0542,
105.0699,
108.0443,
109.0284,
115.0543,
116.0621,
117.0573,
117.0699,
118.0652,
130.0651,
131.073,
138.9847,
153.051,
160.0557,
165.0384,
166.0462,
180.062,
182.0413,
184.0176,
184.0366,
185.0448,
187.0478,
193.0887,
201.0635,
204.0811,
... | [
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0.0056693463576711805,
0.001128125584026601,
0.01257028120841354,
0.005245658292188867,
0.0020324089268371807,
0.0050572658278680025,
... | [
"C5H4",
"HNO2S",
"C7H6",
"C8H8",
"C6H5NO",
"C6H4O2",
"C9H6",
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"C8H6N",
"C9H8",
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"C9H7N",
"C9H8N",
"CHFN3O2S",
"C9H6F2",
"C10H6FN",
"C9H4F2N",
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"C6H9F2O2S",
"C9H5F3N",
"C8H5F3N2",
"C14H10N",
"C9H7F3N2",
... | Orbitrap | casmi_2016 |
casmi2016_Challenge-183 | CASMI2016 | casmi_2016 | CC(=O)[C@H]1CC[C@H]2[C@@H]3C=CC4=CC(=O)CC[C@@]4(C)[C@@H]3CC[C@]12C | JGMOKGBVKVMRFX-HQZYFCCVSA-N | C21H28O2 | null | null | 313.2162 | [M+H]+ | Orbitrap | null | test | false | [
55.018,
55.0544,
59.0493,
67.0543,
69.07,
71.0492,
79.0542,
81.0699,
83.0492,
83.0855,
85.0648,
91.0542,
93.0699,
95.0855,
97.0648,
99.0441,
99.0805,
105.0699,
107.0491,
107.0855,
109.0648,
109.1012,
111.0804,
113.0596,
113.0961,
117.0699,
119.0856,
121.0648,
... | [
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0.0021667662095405534,
0.07545075810947817,
0.01377128660948878,
0.03218356932705512,
0.052... | [
"C3H2O",
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"C3H6O",
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"C4H6O",
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"C7H10O",
"C6H8O2",
"C7H12O",
"C9H8",
"C9H10",
"C8H8O",
"C9H12",
"... | Orbitrap | casmi_2016 |
casmi2016_Challenge-184 | CASMI2016 | casmi_2016 | CC1CC2C3CCC(O)(C(C)=O)C3(C)CCC2C2(C)CCC(=O)C=C12 | FRQMUZJSZHZSGN-UHFFFAOYSA-N | C22H32O3 | null | null | 345.2424 | [M+H]+ | Orbitrap | null | test | false | [
55.018,
55.0544,
67.0543,
69.0335,
69.07,
77.0387,
79.0542,
81.0699,
83.0491,
85.0647,
87.044,
91.0542,
93.0698,
95.0491,
95.0855,
97.0648,
99.0803,
105.0698,
107.0855,
109.0647,
109.1011,
111.0805,
117.0698,
119.0855,
121.0647,
121.1012,
123.0804,
125.0962,
1... | [
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0.002299155982981705,
0.0033582858381014193,
0.006977690509121211,
0.022368294072352052,
0... | [
"C3H2O",
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"C6H4",
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"C5H6O",
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"C4H6O2",
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"C8H8O",
"C9H12",
"C8H10O",
"C8H12O",
"C10H8",
"C... | Orbitrap | casmi_2016 |
casmi2016_Challenge-185 | CASMI2016 | casmi_2016 | COC1=C(C=C(Cl)C=C1)C(=O)NCCC1=CC=C(C=C1)S(=O)(=O)NC(=O)NC1CCCCC1 | ZNNLBTZKUZBEKO-UHFFFAOYSA-N | C23H28ClN3O5S | null | null | 494.1511 | [M+H]+ | Orbitrap | null | test | false | [
53.0388,
55.0544,
77.0387,
79.0543,
83.0856,
91.0542,
95.0491,
100.1121,
103.0542,
105.0699,
107.0491,
113.0152,
119.0492,
120.0571,
121.0648,
125.9866,
129.0101,
131.0604,
134.0361,
134.0964,
138.023,
139.0056,
139.0309,
141.0101,
153.9815,
154.9897,
165.07,
16... | [
0.001374730460304467,
0.002942058192525392,
0.0028430981446228463,
0.0010665662168976128,
0.008215290866141811,
0.005067991901560182,
0.004128542179684905,
0.03386472380247044,
0.018369065239671623,
0.016111900966207314,
0.01086590292991326,
0.008138698156358884,
0.014255487225258535,
0.00... | [
"C4H4",
"C4H6",
"C6H4",
"C6H6",
"C6H10",
"C7H6",
"C6H6O",
"C6H13N",
"C8H6",
"C8H8",
"C7H6O",
"C6H5Cl",
"C8H6O",
"C8H7O",
"C8H8O",
"C6H2ClO",
"C6H5ClO",
"C8H6N2",
"C8H5O2",
"C9H11N",
"C8H6Cl",
"C6H3ClN2",
"C8H7Cl",
"C7H5ClO",
"C7H2ClO2",
"C7H3ClO2",
"C13H8",
"C8H... | Orbitrap | casmi_2016 |
casmi2016_Challenge-186 | CASMI2016 | casmi_2016 | CCN(CC)c1nc(C)cc(OP(=S)(OC)OC)n1 | QHOQHJPRIBSPCY-UHFFFAOYSA-N | C11H20N3O3PS | null | null | 306.1036 | [M+H]+ | Orbitrap | null | test | false | [
62.0186,
67.0291,
68.0496,
70.0652,
78.9943,
84.0442,
88.0215,
95.0604,
99.0917,
100.0215,
108.0556,
109.076,
116.0528,
119.0604,
121.0633,
123.0916,
124.982,
127.0154,
136.0869,
140.0817,
142.9926,
150.0315,
151.0267,
157.0081,
164.1182,
168.0592,
168.1132,
179... | [
0.001077567122832092,
0.07531756366958382,
0.0027438099440798215,
0.003203393868469497,
0.00776395702720721,
0.0022530012527589003,
0.002341143247063336,
0.10083630965588407,
0.002039190924843137,
0.006798323510448754,
0.2899343933836375,
0.029039704321355102,
0.0029642081273243753,
0.0037... | [
"C2H5S",
"C3H2N2",
"C4H5N",
"C4H7N",
"CH3O2P",
"C4H5NO",
"C3H5NS",
"C5H6N2",
"C5H10N2",
"C4H5NS",
"C5H5N3",
"C6H8N2",
"C5H9NS",
"C7H6N2",
"C6H6N3",
"C7H10N2",
"C2H5O2PS",
"C7N3",
"C7H9N3",
"C6H9N3O",
"C2H7O3PS",
"C4H8NO3P",
"C3H7N2O3P",
"C3H9O3PS",
"C9H13N3",
"C7H9N... | Orbitrap | casmi_2016 |
casmi2016_Challenge-187 | CASMI2016 | casmi_2016 | CCOC(=O)NCCOC1=CC=C(OC2=CC=CC=C2)C=C1 | HJUFTIJOISQSKQ-UHFFFAOYSA-N | C17H19NO4 | null | null | 302.1387 | [M+H]+ | Orbitrap | null | test | false | [
66.0465,
70.0288,
88.0393,
91.0543,
94.0414,
107.0492,
116.0707,
118.0414,
119.0493,
120.057,
129.0699,
134.0362,
141.0698,
163.0629,
167.0855,
169.0648,
177.07,
183.0808,
185.0598,
186.0675,
187.0756,
195.0805,
211.0752,
213.0546,
213.091,
230.1178,
238.0863,
2... | [
0.002479966740373955,
0.02037206582438007,
1,
0.0012848842259244313,
0.008469640134500044,
0.0032877694832594497,
0.49470192137882096,
0.00293011712503754,
0.002224239494948556,
0.005559561076782397,
0.0033264193353908125,
0.0020978812813722057,
0.0027186907752214024,
0.006648804214360325,... | [
"C5H5",
"C3H3NO",
"C3H5NO2",
"C7H6",
"C6H5O",
"C7H6O",
"C5H9NO2",
"C8H5O",
"C8H6O",
"C8H7O",
"C10H8",
"C8H5O2",
"C11H8",
"C9H8NO2",
"C13H10",
"C12H8O",
"C14H8",
"C13H10O",
"C12H8O2",
"C12H9O2",
"C12H10O2",
"C14H10O",
"C14H10O2",
"C13H8O3",
"C14H12O2",
"C14H15NO2",
... | Orbitrap | casmi_2016 |
casmi2016_Challenge-188 | CASMI2016 | casmi_2016 | CC(=O)O[C@@]1(CC[C@H]2[C@@H]3C=C(C)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)=O | RQZAXGRLVPAYTJ-GQFGMJRRSA-N | C24H32O4 | null | null | 385.2373 | [M+H]+ | Orbitrap | null | test | false | [
55.0545,
57.07,
59.0493,
67.0543,
69.0699,
71.0492,
79.0543,
81.0699,
83.0491,
85.0648,
91.0543,
93.0699,
95.0855,
97.0648,
99.0804,
105.0699,
107.0855,
109.0648,
109.1012,
111.0804,
113.0598,
117.0698,
119.0855,
121.0648,
121.1013,
123.0805,
123.1166,
128.0617,... | [
0.0010679776580932916,
0.001318834595747546,
0.003875681931985193,
0.004969983964101877,
0.0016372617156089192,
0.0011872968908777256,
0.005134132316281777,
0.010173912488265238,
0.01976164015042168,
0.006526339659206207,
0.004383701428913065,
0.01200179397740579,
0.009907303105562182,
0.0... | [
"C4H6",
"C4H8",
"C3H6O",
"C5H6",
"C5H8",
"C4H6O",
"C6H6",
"C6H8",
"C5H6O",
"C5H8O",
"C7H6",
"C7H8",
"C7H10",
"C6H8O",
"C6H10O",
"C8H8",
"C8H10",
"C7H8O",
"C8H12",
"C7H10O",
"C6H8O2",
"C9H8",
"C9H10",
"C8H8O",
"C9H12",
"C8H10O",
"C9H14",
"C10H7",
"C10H8",
"C1... | Orbitrap | casmi_2016 |
casmi2016_Challenge-189 | CASMI2016 | casmi_2016 | COC=C(C(=O)OC)C1=CC=CC=C1COC1=CC=CC(=N1)C(F)(F)F | IBSNKSODLGJUMQ-UHFFFAOYSA-N | C18H16F3NO4 | null | null | 368.1104 | [M+H]+ | Orbitrap | null | test | false | [
91.0543,
102.0464,
103.0543,
115.0543,
117.0699,
129.0699,
130.0414,
131.0492,
131.0855,
145.0648,
146.0728,
147.0805,
173.0598,
177.0911,
190.0631,
205.086
] | [
0.011101862099139192,
0.005277888449498502,
0.005249957511826638,
0.06580837733087463,
0.10361841051010898,
0.005317580324166449,
0.013776436526057064,
0.0068207494016401535,
0.005311504698514361,
1,
0.014594568509707175,
0.0019135588185577354,
0.016668205413103168,
0.01749217608674034,
... | [
"C7H6",
"C8H5",
"C8H6",
"C9H6",
"C9H8",
"C10H8",
"C9H5O",
"C9H6O",
"C10H10",
"C10H8O",
"C10H9O",
"C10H10O",
"C11H8O2",
"C11H12O2",
"C8H10FO4",
"C12H12O3"
] | Orbitrap | casmi_2016 |
casmi2016_Challenge-190 | CASMI2016 | casmi_2016 | CC(C)c1c(C(=O)Nc2ccccc2)c(c(-c2ccc(F)cc2)n1CC[C@@H](O)C[C@@H](O)CC(O)=O)-c1ccccc1 | XUKUURHRXDUEBC-KAYWLYCHSA-N | C33H35FN2O5 | null | null | 559.2603 | [M+H]+ | Orbitrap | null | test | false | [
53.0388,
55.0544,
57.0336,
59.0493,
65.0387,
71.0129,
71.0492,
77.0386,
79.0542,
83.0491,
85.0648,
89.0233,
91.0543,
92.0495,
95.0491,
97.0284,
97.0647,
99.0805,
101.0597,
104.0494,
105.07,
107.049,
109.0447,
115.0543,
117.0574,
120.0444,
122.0399,
125.0598,
1... | [
0.0024517304519148585,
0.00648120702954785,
0.0013793440896283757,
0.0023349584868404805,
0.0018361839985262562,
0.007200199340096038,
0.004613972775331908,
0.002200226680536755,
0.0294932458740918,
0.023241264870607122,
0.0011111579355440623,
0.008043661363941051,
0.0016840250182002486,
0... | [
"C4H4",
"C4H6",
"C3H4O",
"C3H6O",
"C5H4",
"C3H2O2",
"C4H6O",
"C6H4",
"C6H6",
"C5H6O",
"C5H8O",
"C3H4O3",
"C7H6",
"C6H5N",
"C6H6O",
"C5H4O2",
"C6H8O",
"C6H10O",
"C5H8O2",
"C7H5N",
"C8H8",
"C7H6O",
"C7H5F",
"C9H6",
"C8H6N",
"C7H5NO",
"C7H4FN",
"C7H8O2",
"C10H7",... | Orbitrap | casmi_2016 |
casmi2016_Challenge-191 | CASMI2016 | casmi_2016 | C[C@H]1C[C@H]2[C@@H]3CC[C@](OC(C)=O)(C(C)=O)[C@@]3(C)CC[C@@H]2[C@@]2(C)CCC(=O)C=C12 | PSGAAPLEWMOORI-PEINSRQWSA-N | C24H34O4 | null | null | 387.253 | [M+H]+ | Orbitrap | null | test | false | [
55.0181,
55.0544,
59.0493,
61.0286,
67.0543,
69.0337,
69.0699,
77.0388,
79.0542,
81.0335,
81.0699,
83.0491,
85.0648,
91.0541,
93.0699,
95.0491,
95.0855,
97.0648,
99.0804,
105.0699,
107.0855,
108.0569,
109.0647,
109.1012,
111.0804,
117.0698,
119.0855,
121.0646,
... | [
0.0019594073514506583,
0.005953158449866879,
0.0013325677968572655,
0.0015224851317577842,
0.024621736884609387,
0.0011705689588712841,
0.007942331710597519,
0.0014013166148477251,
0.016161491058724775,
0.0016130969465834675,
0.02435105837167703,
0.05011848851508036,
0.005940515796194939,
... | [
"C3H2O",
"C4H6",
"C3H6O",
"C2H4O2",
"C5H6",
"C4H4O",
"C5H8",
"C6H4",
"C6H6",
"C5H4O",
"C6H8",
"C5H6O",
"C5H8O",
"C7H6",
"C7H8",
"C6H6O",
"C7H10",
"C6H8O",
"C6H10O",
"C8H8",
"C8H10",
"C7H7O",
"C7H8O",
"C8H12",
"C7H10O",
"C9H8",
"C9H10",
"C8H8O",
"C9H12",
"C8H... | Orbitrap | casmi_2016 |
casmi2016_Challenge-192 | CASMI2016 | casmi_2016 | CCC1=C(C)CN(C(=O)NCCC2=CC=C(C=C2)S(=O)(=O)NC(=O)NC2CCC(C)CC2)C1=O | WIGIZIANZCJQQY-UHFFFAOYSA-N | C24H34N4O5S | null | null | 491.2323 | [M+H]+ | Orbitrap | null | test | false | [
53.0388,
55.0544,
70.0653,
77.0387,
79.0542,
81.0699,
83.0856,
91.0542,
93.0573,
95.0492,
96.0444,
96.0808,
97.0523,
97.1012,
98.0601,
98.0965,
103.0542,
108.0808,
109.0648,
110.0599,
114.1278,
118.0652,
119.0493,
120.057,
120.0809,
121.0649,
124.0757,
126.0914,... | [
0.002587244340428934,
0.024555360386184277,
0.005560608747586457,
0.0038065663102007847,
0.006895782970761294,
0.030030588746613896,
0.010825452446068006,
0.0037095014936878107,
0.0018789817786392614,
0.006762827945028133,
0.003238928146423107,
0.003859530432401085,
0.004842129975875026,
0... | [
"C4H4",
"C4H6",
"C4H7N",
"C6H4",
"C6H6",
"C6H8",
"C6H10",
"C7H6",
"C6H6N",
"C6H6O",
"C5H5NO",
"C6H9N",
"C5H6NO",
"C7H12",
"C5H7NO",
"C6H11N",
"C8H6",
"C7H9N",
"C7H8O",
"C6H7NO",
"C7H15N",
"C8H7N",
"C8H6O",
"C8H7O",
"C8H9N",
"C8H8O",
"C7H9NO",
"C7H11NO",
"C8H6N... | Orbitrap | casmi_2016 |
casmi2016_Challenge-193 | CASMI2016 | casmi_2016 | O=P(OC(CCl)CCl)(OC(CCl)CCl)OC(CCl)CCl | ASLWPAWFJZFCKF-UHFFFAOYSA-N | C9H15Cl6O4P | null | null | 428.8912 | [M+H]+ | Orbitrap | null | test | false | [
74.9997,
80.9737,
98.9843,
116.9948,
131.0105,
136.9998,
172.9769,
208.9534,
318.9226,
428.8919
] | [
0.13096438438416427,
0.0015625681709171208,
1,
0.0038409072036128173,
0.006201678811792712,
0.0032338986646296146,
0.004396362539877502,
0.2008471291967097,
0.20190608563570542,
0.056711758894189335
] | [
"C3H3Cl",
"CHClO2",
"CH3ClO3",
"C7O2",
"C8H2O2",
"C3H5O4P",
"C4H6Cl2O3",
"C4H7Cl3O3",
"C7H11Cl5O3",
"C9H15Cl6O4P"
] | Orbitrap | casmi_2016 |
casmi2016_Challenge-194 | CASMI2016 | casmi_2016 | CCOP(=O)(OCC)O\C(=C/Cl)c1ccc(Cl)cc1Cl | FSAVDKDHPDSCTO-WQLSENKSSA-N | C12H14Cl3O4P | null | null | 358.9768 | [M+H]+ | Orbitrap | null | test | false | [
80.9737,
98.9842,
109.0048,
116.9946,
127.0155,
131.0104,
155.0467,
168.9606,
169.9684,
196.9667,
200.9863,
204.9373,
236.9634,
330.9455,
358.9769
] | [
0.0027477384283450023,
1,
0.0076558948200998985,
0.003443372151447551,
0.4590738794043135,
0.00389391533889718,
0.7593764515988155,
0.007972384717964688,
0.38956392813612617,
0.0013095742770844903,
0.0010362049974039402,
0.4537225555461938,
0.0013214936541007377,
0.03492458192851285,
0.1... | [
"CHClO2",
"H3O4P",
"C2H5O3P",
"C7O2",
"C2H7O4P",
"C8H2O2",
"C4H11O4P",
"C8H2Cl2",
"C8H3Cl2",
"C6H7Cl2OP",
"C8H6ClO2P",
"C8H3Cl3",
"C8H7Cl2O2P",
"C10H10Cl3O4P",
"C12H14Cl3O4P"
] | Orbitrap | casmi_2016 |
casmi2016_Challenge-195 | CASMI2016 | casmi_2016 | CCOC(=O)c1cn2nc(OP(=S)(OCC)OCC)cc2nc1C | JOOMJVFZQRQWKR-UHFFFAOYSA-N | C14H20N3O5PS | null | null | 374.0934 | [M+H]+ | Orbitrap | null | test | false | [
64.9787,
82.9892,
93.01,
96.9507,
98.9664,
98.9842,
109.0048,
110.9664,
111.0205,
113.9535,
114.9613,
124.9822,
125.9898,
128.9769,
130.9562,
133.0632,
139.0502,
141.9848,
142.9925,
148.0504,
149.0347,
150.066,
151.0503,
159.0426,
165.0116,
166.0611,
170.0159,
1... | [
0.021639667929661335,
0.0038498312011736808,
0.019195829754620135,
0.015579669347448189,
0.0022325375918993,
0.004497652432634576,
0.0028108507953989734,
0.002096210194092966,
0.001955088519214094,
0.06921639536938484,
0.09199745620271475,
0.0014997251753740698,
0.005676980894808435,
0.003... | [
"HO2P",
"H3O3P",
"C2H5O2P",
"HO2PS",
"H3O2PS",
"H3O4P",
"C2H5O3P",
"CH3O2PS",
"C2H7O3P",
"H2O3PS",
"H3O3PS",
"C2H5O2PS",
"C2H6O2PS",
"CH5O3PS",
"H3O4PS",
"C7H6N3",
"C6H6N2O2",
"C2H6O3PS",
"C2H7O3PS",
"C7H5N3O",
"C7H4N2O2",
"C7H7N3O",
"C7H6N2O2",
"C8H4N3O",
"C7H4N2OS",... | Orbitrap | casmi_2016 |
casmi2016_Challenge-196 | CASMI2016 | casmi_2016 | CCCCCCCCCCCC(=O)N(CCO)CCO | AOMUHOFOVNGZAN-UHFFFAOYSA-N | C16H33NO3 | null | null | 288.2533 | [M+H]+ | Orbitrap | null | test | false | [
55.0544,
57.0701,
67.0543,
68.0495,
69.07,
70.0652,
71.0856,
73.0284,
81.0699,
83.0855,
85.1012,
88.0757,
95.0855,
97.1012,
106.0862,
109.1011,
123.1167,
183.1743,
226.2162,
227.2005,
270.2427,
288.2533
] | [
0.0022712427487350754,
0.04320010312303374,
0.009886208326470353,
0.002753342374267017,
0.002625561362189135,
0.1544751507311388,
0.027260463502570192,
0.002492129534387829,
0.011290827126188894,
0.0071058460958790684,
0.013068929114072453,
0.55955259079697,
0.023919677286810527,
0.0041050... | [
"C4H6",
"C4H8",
"C5H6",
"C4H5N",
"C5H8",
"C4H7N",
"C5H10",
"C3H4O2",
"C6H8",
"C6H10",
"C6H12",
"C4H9NO",
"C7H10",
"C7H12",
"C4H11NO2",
"C8H12",
"C9H14",
"C12H22O",
"C14H27NO",
"C14H26O2",
"C16H31NO2",
"C16H33NO3"
] | Orbitrap | casmi_2016 |
casmi2016_Challenge-197 | CASMI2016 | casmi_2016 | c1cnc2c(c1)cc1ccc3cccc4ccc2c1c34 | BYFIUFNRSNKODH-UHFFFAOYSA-N | C19H11N | null | null | 254.0964 | [M+H]+ | Orbitrap | null | test | false | [
226.0768,
253.0886,
254.0964
] | [
0.001917427606125264,
0.02494009359198934,
1
] | [
"C18H9",
"C19H10N",
"C19H11N"
] | Orbitrap | casmi_2016 |
casmi2016_Challenge-198 | CASMI2016 | casmi_2016 | CC(C)COP(=O)(OCC(C)C)OCC(C)C | HRKAMJBPFPHCSD-UHFFFAOYSA-N | C12H27O4P | null | null | 267.172 | [M+H]+ | Orbitrap | null | test | false | [
57.0701,
80.9738,
98.9842,
116.9948,
131.0104,
155.0468,
211.1095,
267.1721
] | [
0.022005452452660737,
0.0014757514242416875,
1,
0.004246808192863608,
0.005336761327315552,
0.03956343807367111,
0.01636668702744755,
0.0013229982706743262
] | [
"C4H8",
"HO3P",
"H3O4P",
"C7O2",
"C8H2O2",
"C4H11O4P",
"C8H19O4P",
"C12H27O4P"
] | Orbitrap | casmi_2016 |
casmi2016_Challenge-199 | CASMI2016 | casmi_2016 | CCCCCCCCCCCC(=O)NCC(C)O | MMBILEWCGWTAOV-UHFFFAOYSA-N | C15H31NO2 | null | null | 258.2428 | [M+H]+ | Orbitrap | null | test | false | [
55.0544,
57.07,
58.0653,
59.0493,
67.0543,
69.0699,
71.0856,
76.0757,
81.0699,
83.0855,
85.1012,
95.0855,
97.1012,
109.1012,
123.1168,
165.1637,
183.1744,
240.2321,
241.2162,
258.2428
] | [
0.0036080966387111455,
0.08160712964900098,
0.832152753338108,
0.0025856249452762205,
0.015900450691736887,
0.005245598480771607,
0.05172837446503789,
1,
0.019753721188673547,
0.010518479561879016,
0.030382507748547335,
0.049466735531315933,
0.0044265073944639525,
0.027209094902388636,
0... | [
"C4H6",
"C4H8",
"C3H7N",
"C3H6O",
"C5H6",
"C5H8",
"C5H10",
"C3H9NO",
"C6H8",
"C6H10",
"C6H12",
"C7H10",
"C7H12",
"C8H12",
"C9H14",
"C12H20",
"C12H22O",
"C15H29NO",
"C15H28O2",
"C15H31NO2"
] | Orbitrap | casmi_2016 |
casmi2016_Challenge-200 | CASMI2016 | casmi_2016 | OC1=CC=C2C=CC=CC2=C1N=NC1=CC=C(C=C1)S(O)(=O)=O | RDUJRVXKAIVTDH-UHFFFAOYSA-N | C16H12N2O4S | null | null | 329.0591 | [M+H]+ | Orbitrap | null | test | false | [
75.0231,
77.0387,
80.0495,
81.0336,
91.0542,
92.0496,
95.0491,
101.0385,
105.0448,
108.0444,
109.0522,
115.0542,
119.0491,
127.0413,
128.0495,
129.0448,
146.0601,
156.0444,
158.0602,
160.0758,
173.0142,
174.0551,
174.9922,
188.0707,
218.0841,
219.0918,
220.076,
... | [
0.0035307036902481937,
0.004237750872632931,
0.015235639990387571,
0.0021618491382031984,
0.008035608429643903,
0.003307326964669169,
0.007349883290141605,
0.006318390838814317,
0.0014047827093270958,
0.1561059274970198,
0.014310263329289698,
0.0012692074782069665,
0.009566901926740139,
0.... | [
"C6H2",
"C6H4",
"C5H5N",
"C5H4O",
"C7H6",
"C6H5N",
"C6H6O",
"C8H4",
"C6H4N2",
"C6H5NO",
"C6H6NO",
"C9H6",
"C8H6O",
"C9H4N",
"C9H5N",
"C8H4N2",
"C9H7NO",
"C10H5NO",
"C10H7NO",
"C10H9NO",
"C6H6NO3S",
"C10H7NO2",
"C5H4NO4S",
"C11H9NO2",
"C15H9N2",
"C15H10N2",
"C15H9N... | Orbitrap | casmi_2016 |
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