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-201 | CASMI2016 | casmi_2016 | CC(C)OC(=O)C(C)(C)Oc1ccc(cc1)C(=O)c1ccc(Cl)cc1 | YMTINGFKWWXKFG-UHFFFAOYSA-N | C20H21ClO4 | null | null | 361.1201 | [M+H]+ | Orbitrap | null | test | false | [
59.0493,
65.0387,
75.0231,
86.9996,
87.044,
93.0333,
110.9993,
111.0441,
121.0284,
129.0102,
138.9945,
233.0364,
273.0676,
319.073,
361.1201
] | [
0.006580990720365709,
0.004343231040918623,
0.0017172581078720613,
0.004209288782338434,
0.006760905235832375,
0.0030500301288979887,
0.005704615571502768,
0.007379141770551704,
0.4567247932325656,
0.012898355240588697,
1,
0.736147418808586,
0.005135124710104648,
0.005194601938922194,
0.... | [
"C3H6O",
"C5H4",
"C6H2",
"C4H3Cl",
"C4H6O2",
"C6H4O",
"C6H3Cl",
"C6H6O2",
"C7H4O2",
"C6H5ClO",
"C7H3ClO",
"C13H9ClO2",
"C16H13ClO2",
"C17H15ClO4",
"C20H21ClO4"
] | Orbitrap | casmi_2016 |
casmi2016_Challenge-202 | CASMI2016 | casmi_2016 | CCC(CC)Nc1c(cc(C)c(C)c1[N+]([O-])=O)[N+]([O-])=O | CHIFOSRWCNZCFN-UHFFFAOYSA-N | C13H19N3O4 | null | null | 282.1448 | [M+H]+ | Orbitrap | null | test | false | [
57.0701,
60.081,
66.034,
67.0418,
68.0496,
69.0701,
71.0857,
73.0649,
78.0339,
80.0495,
81.07,
91.0417,
91.0543,
92.0451,
92.0496,
95.0856,
96.0445,
103.0417,
104.0451,
105.0449,
107.0604,
108.0809,
109.1016,
118.0526,
119.056,
119.0605,
119.0855,
120.0639,
12... | [
0.008224358354919976,
0.05873063713137312,
0.0055615766254284256,
0.00952745997026306,
0.005645636109367855,
0.0057553804356221105,
0.07205532263574618,
0.053895779890600536,
0.02468941996441482,
0.028032400979544448,
0.006725836400845912,
0.07760073397580165,
0.008398224979820335,
0.03443... | [
"C4H8",
"C3H9N",
"C4H3N",
"C4H4N",
"C4H5N",
"C5H8",
"C5H10",
"C4H8O",
"C5H3N",
"C5H5N",
"C6H8",
"C6H4N",
"C7H6",
"CH5N3O2",
"C6H5N",
"C7H10",
"C5H5NO",
"C7H4N",
"C2H5N3O2",
"C6H4N2",
"C6H6N2",
"C7H9N",
"C8H12",
"C7H5N2",
"C4H8NO3",
"C7H6N2",
"C9H10",
"C4H9NO3",
... | Orbitrap | casmi_2016 |
casmi2016_Challenge-203 | CASMI2016 | casmi_2016 | CCOP(=S)(OCC)SCSP(=S)(OCC)OCC | RIZMRRKBZQXFOY-UHFFFAOYSA-N | C9H22O4P2S4 | null | null | 384.9949 | [M+H]+ | Orbitrap | null | test | false | [
63.0265,
64.979,
75.0263,
78.9671,
96.9508,
110.9664,
112.9998,
114.9613,
115.9677,
124.9821,
126.9436,
128.9228,
128.977,
132.9717,
140.9595,
142.9385,
153.0133,
154.9748,
156.9541,
157.0085,
158.9698,
170.9698,
171.0239,
174.9105,
174.9644,
184.9854,
185.0396,
... | [
0.004017271204991175,
0.00508856028599285,
0.019435561616564966,
0.002026337093814807,
0.13830328919467597,
0.0167451735791807,
0.00460474138370756,
0.6922856693156663,
0.0014035623044401468,
0.028763391341225436,
0.0254388738375711,
0.012854095407704493,
0.05036353911780008,
0.00121471178... | [
"C2H6S",
"HO2P",
"C3H6S",
"CH2S2",
"HO2PS",
"CH3O2PS",
"CH5O4P",
"H3O3PS",
"C3O3P",
"C2H5O2PS",
"CH3OPS2",
"HO2PS2",
"CH5O3PS",
"C7OS",
"C2H5OPS2",
"CH3O2PS2",
"C4H9O2PS",
"C3H7OPS2",
"C2H5O2PS2",
"C3H9O3PS",
"C2H7O2PS2",
"C3H7O2PS2",
"C4H11O3PS",
"CH3O2PS3",
"C2H7O3P... | Orbitrap | casmi_2016 |
casmi2016_Challenge-204 | CASMI2016 | casmi_2016 | CC1=C(OP(=O)(OC2=C(C)C=CC=C2)OC2=C(C)C=CC=C2)C=CC=C1 | YSMRWXYRXBRSND-UHFFFAOYSA-N | C21H21O4P | null | null | 369.125 | [M+H]+ | Orbitrap | null | test | false | [
65.0387,
77.0386,
79.0543,
91.0542,
95.0491,
105.0698,
107.0491,
108.057,
109.0648,
119.0604,
141.0698,
152.0622,
153.0099,
153.0699,
154.0178,
165.0699,
166.0777,
171.0208,
178.0776,
179.0854,
180.0933,
181.1011,
187.0155,
189.0311,
195.0807,
196.0883,
197.0963,
... | [
0.022445583865927536,
0.0019884544618391977,
0.018538107488485604,
0.13524294449338717,
0.0028960226889115565,
0.0022408875826790734,
0.06447257015410185,
0.002671165465806679,
0.01852708847403946,
0.009502538151870668,
0.005417852372445581,
0.002937104720055388,
0.004069682032449966,
0.01... | [
"C5H4",
"C6H4",
"C6H6",
"C7H6",
"C6H6O",
"C8H8",
"C7H6O",
"C7H7O",
"C7H8O",
"C5H11OP",
"C11H8",
"C12H7",
"C7H5O2P",
"C12H8",
"C7H6O2P",
"C13H8",
"C13H9",
"C7H7O3P",
"C14H9",
"C14H10",
"C14H11",
"C14H12",
"C7H7O4P",
"C7H9O4P",
"C14H10O",
"C14H11O",
"C14H12O",
"C1... | Orbitrap | casmi_2016 |
casmi2016_Challenge-205 | CASMI2016 | casmi_2016 | O=C(OC1CCCCC1)C1=CC=CC=C1C(=O)OC1CCCCC1 | VOWAEIGWURALJQ-UHFFFAOYSA-N | C20H26O4 | null | null | 331.1904 | [M+H]+ | Orbitrap | null | test | false | [
55.0544,
65.0389,
83.0855,
121.0283,
149.0233,
163.0389,
167.0338,
181.0494,
231.1016,
249.1121,
331.1903
] | [
0.003888095637832342,
0.0029843401069877163,
0.013069291129707191,
0.0064575505995281175,
1,
0.018085747312581,
0.2370405682572334,
0.01584284839380889,
0.01240349510701459,
0.08687635158755778,
0.01609784321431511
] | [
"C4H6",
"C5H4",
"C6H10",
"C7H4O2",
"C8H4O3",
"C9H6O3",
"C8H6O4",
"C9H8O4",
"C14H14O3",
"C14H16O4",
"C20H26O4"
] | Orbitrap | casmi_2016 |
casmi2016_Challenge-206 | CASMI2016 | casmi_2016 | FC1=CC(OC2=CC=C(C=C2Cl)C(F)(F)F)=CC=C1NC(=O)NC(=O)C1=C(F)C=CC=C1F | RYLHNOVXKPXDIP-UHFFFAOYSA-N | C21H11ClF6N2O3 | null | null | 489.0435 | [M+H]+ | Orbitrap | null | test | false | [
63.0232,
111.0479,
113.0197,
140.0306,
141.0146,
158.0412,
286.0244,
306.0304,
489.0439
] | [
0.002436640379407397,
0.008812818177190618,
0.002400975079243368,
0.014526402201604179,
0.6603888490975478,
1,
0.0015643297931486045,
0.02555184624028386,
0.09350329985743429
] | [
"C5H2",
"C6H5FN",
"C6H2F2",
"C7H3F2N",
"C7H2F2O",
"C7H5F2NO",
"C13H7ClF3NO",
"C13H8ClF4NO",
"C21H11ClF6N2O3"
] | Orbitrap | casmi_2016 |
casmi2016_Challenge-207 | CASMI2016 | casmi_2016 | CC(C)C1=CC2=CC[C@@H]3[C@](C)(CCC[C@@]3(C)C(O)=O)[C@H]2CC1 | RSWGJHLUYNHPMX-ONCXSQPRSA-N | C20H30O2 | null | null | 303.2319 | [M+H]+ | Orbitrap | null | test | false | [
57.0701,
67.0543,
69.07,
79.0543,
81.0699,
91.0542,
93.0699,
95.0855,
105.0699,
107.0855,
109.1013,
111.1168,
119.0855,
121.1012,
123.1169,
133.1014,
135.1169,
137.1326,
139.1119,
147.1167,
149.1325,
159.1165,
161.1327,
167.1067,
173.1324,
179.1067,
193.1227,
20... | [
0.02468117282430438,
0.0669281678861544,
0.054616540887042785,
0.0770895014602841,
0.24678846950186162,
0.027275662600491444,
0.2942221638473424,
0.06840578203184715,
0.030958752674755233,
0.22305315215230007,
0.29110640463642484,
0.013661090041427923,
0.023672381932245006,
0.3744785025383... | [
"C4H8",
"C5H6",
"C5H8",
"C6H6",
"C6H8",
"C7H6",
"C7H8",
"C7H10",
"C8H8",
"C8H10",
"C8H12",
"C8H14",
"C9H10",
"C9H12",
"C9H14",
"C10H12",
"C10H14",
"C10H16",
"C9H14O",
"C11H14",
"C11H16",
"C12H14",
"C12H16",
"C10H14O2",
"C13H16",
"C11H14O2",
"C12H16O2",
"C15H20",... | Orbitrap | casmi_2016 |
casmi2016_Challenge-208 | CASMI2016 | casmi_2016 | CCCCCCCCCCC[C@@H](C[C@@H]1OC(=O)[C@H]1CCCCCC)OC(=O)[C@H](CC(C)C)NC=O | AHLBNYSZXLDEJQ-FWEHEUNISA-N | C29H53NO5 | null | null | 496.3997 | [M+H]+ | Orbitrap | null | test | false | [
55.0545,
57.0701,
58.0289,
67.0543,
69.07,
71.0493,
71.0856,
72.0445,
79.0543,
81.0699,
83.0492,
83.0855,
85.0648,
85.1012,
86.0965,
91.0542,
93.0699,
95.0855,
97.0649,
97.1012,
99.0806,
105.0699,
107.0856,
108.0041,
109.0648,
109.1012,
111.1169,
113.0961,
114... | [
0.10618316451726548,
0.08076434209504017,
0.008225559826456758,
0.27138854122595396,
0.5233185136686965,
0.0032864167134907503,
0.06222384381468731,
0.010609997778522477,
0.04508784570579742,
0.4228424132396455,
0.014091762704859496,
0.18861780293409292,
0.004518967193818416,
0.03198169315... | [
"C4H6",
"C4H8",
"C2H3NO",
"C5H6",
"C5H8",
"C4H6O",
"C5H10",
"C3H5NO",
"C6H6",
"C6H8",
"C5H6O",
"C6H10",
"C5H8O",
"C6H12",
"C5H11N",
"C7H6",
"C7H8",
"C7H10",
"C6H8O",
"C7H12",
"C6H10O",
"C8H8",
"C8H10",
"C2H3O5",
"C7H8O",
"C8H12",
"C8H14",
"C7H12O",
"C6H11NO",
... | Orbitrap | casmi_2016 |
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