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-001 | CASMI2016 | casmi_2016 | NC1=C2C=CC(=CC2=CC=C1)S(O)(=O)=O | UWPJYQYRSWYIGZ-UHFFFAOYSA-N | C10H9NO3S | null | null | 222.023 | [M-H]- | Orbitrap | null | test | false | [
107.0491,
131.0502,
157.0533,
158.0611,
222.023
] | [
0.0010860376973480354,
0.0011904649440359137,
0.0010661611886605652,
0.2028119024766281,
1
] | [
"C7H8O",
"C9H8O",
"C10H8NO",
"C10H9NO",
"C10H9NO3S"
] | Orbitrap | casmi_2016 |
casmi2016_Challenge-002 | CASMI2016 | casmi_2016 | OS(=O)(=O)c1ccc2ccc(cc2c1)S(O)(=O)=O | VILFVXYKHXVYAB-UHFFFAOYSA-N | C10H8O6S2 | null | null | 286.969 | [M-H]- | Orbitrap | null | test | false | [
143.0503,
159.0455,
206.0044,
207.0122,
223.0072,
286.969
] | [
0.22367243610494422,
0.0015256295758900385,
0.002009469562176239,
0.8847401992633424,
0.004877061757248914,
1
] | [
"C10H8O",
"C10H8O2",
"C10H7O3S",
"C10H8O3S",
"C10H8O4S",
"C10H8O6S2"
] | Orbitrap | casmi_2016 |
casmi2016_Challenge-003 | CASMI2016 | casmi_2016 | OC1=CC=CC2=C(C=CC=C12)S(O)(=O)=O | YLKCHWCYYNKADS-UHFFFAOYSA-N | C10H8O4S | null | null | 223.0071 | [M-H]- | Orbitrap | null | test | false | [
143.0502,
158.0374,
159.0451,
221.9993,
223.007
] | [
0.03378827779805972,
0.007272211098529482,
0.10997621629505136,
0.0017234417551551231,
1
] | [
"C10H8O",
"C10H7O2",
"C10H8O2",
"C10H7O4S",
"C10H8O4S"
] | Orbitrap | casmi_2016 |
casmi2016_Challenge-004 | CASMI2016 | casmi_2016 | OC(=O)c1nc(Cl)ccc1Cl | HUBANNPOLNYSAD-UHFFFAOYSA-N | C6H3Cl2NO2 | null | null | 189.9468 | [M-H]- | Orbitrap | null | test | false | [
145.957,
189.9467
] | [
1,
0.07147629654147465
] | [
"C5H3Cl2N",
"C6H3Cl2NO2"
] | Orbitrap | casmi_2016 |
casmi2016_Challenge-005 | CASMI2016 | casmi_2016 | CN1C=NC(=C1SC1=C2NC=NC2=NC=N1)[N+]([O-])=O | LMEKQMALGUDUQG-UHFFFAOYSA-N | C9H7N7O2S | null | null | 276.0309 | [M-H]- | Orbitrap | null | test | false | [
134.0232,
138.9843,
144.0315,
158.003,
229.0299,
230.0374,
276.0309
] | [
0.027474922397905166,
0.0048337466286196215,
0.007347779374895422,
0.3270327647905985,
0.011054199735913223,
0.008961508426569186,
1
] | [
"C5H3N4O",
"C4H2N3OS",
"C6H3N5",
"C4H5N3O2S",
"C9H6N6S",
"C9H7N6S",
"C9H7N7O2S"
] | Orbitrap | casmi_2016 |
casmi2016_Challenge-006 | CASMI2016 | casmi_2016 | CC(=O)NC1=CC=C(O)C(=C1)C(O)=O | GEFDRROBUCULOD-UHFFFAOYSA-N | C9H9NO4 | null | null | 194.0459 | [M-H]- | Orbitrap | null | test | false | [
132.0454,
134.0245,
149.0483,
150.056,
194.0459
] | [
0.006008828855732822,
0.0022295306804225633,
0.00297960480724686,
1,
0.36915136378467533
] | [
"C8H7NO",
"C7H5NO2",
"C8H8NO2",
"C8H9NO2",
"C9H9NO4"
] | Orbitrap | casmi_2016 |
casmi2016_Challenge-007 | CASMI2016 | casmi_2016 | C[C@H](CS)C(=O)N1CCC[C@H]1C(O)=O | FAKRSMQSSFJEIM-RQJHMYQMSA-N | C9H15NO3S | null | null | 216.07 | [M-H]- | Orbitrap | null | test | false | [
126.092,
130.033,
138.0926,
170.0823,
182.0823,
216.0704
] | [
0.024682254778306004,
0.033870607143309105,
0.05982679563487879,
0.045245738438629717,
1,
0.16475084471929166
] | [
"C7H13NO",
"C5H9NOS",
"C8H13NO",
"C8H13NO3",
"C9H13NO3",
"C9H15NO3S"
] | Orbitrap | casmi_2016 |
casmi2016_Challenge-008 | CASMI2016 | casmi_2016 | CC1=CC(=O)OC2=CC(O[C@@H]3O[C@@H]([C@H](O)[C@H](O)[C@H]3O)C(O)=O)=CC=C12 | ARQXEQLMMNGFDU-SQCNAZHOSA-N | C16H16O9 | null | null | 351.0722 | [M-H]- | Orbitrap | null | test | false | [
129.0189,
130.0424,
131.0501,
133.0293,
147.0452,
157.0144,
175.0249,
175.0401,
351.0721
] | [
0.01856171798635236,
0.002322386296151562,
0.01676800342985968,
0.013645974684271365,
0.00809764586903967,
0.012132397814490133,
0.17941453403038257,
1,
0.171836457028802
] | [
"C5H6O4",
"C9H7O",
"C9H8O",
"C8H6O2",
"C9H8O2",
"C6H6O5",
"C6H8O6",
"C10H8O3",
"C16H16O9"
] | Orbitrap | casmi_2016 |
casmi2016_Challenge-009 | CASMI2016 | casmi_2016 | CN=C(NCC1=CN=C(Cl)S1)N[N+]([O-])=O | PGOOBECODWQEAB-UHFFFAOYSA-N | C6H8ClN5O2S | null | null | 248.0014 | [M-H]- | Orbitrap | null | test | false | [
95.0236,
117.9518,
122.0356,
139.0265,
150.0004,
151.0085,
165.0239,
166.0318,
168.0238,
195.022,
212.0256,
248.0014
] | [
0.07623836839490133,
0.08695307530648663,
0.1621725605288139,
0.1798618804291296,
0.414605216604509,
0.0734929905864475,
1,
0.3893574075900029,
0.061657898857961496,
0.04725239882219425,
0.22232823505074112,
0.7182788027832717
] | [
"C2H2N5",
"C3H2ClNS",
"C5H5N3O",
"CH7ClN5O",
"C5H3N4S",
"C5H4N4S",
"C6H6N4S",
"C6H7N4S",
"C6H7N3OS",
"C6H6N5OS",
"C6H7N5O2S",
"C6H8ClN5O2S"
] | Orbitrap | casmi_2016 |
casmi2016_Challenge-010 | CASMI2016 | casmi_2016 | OS(=O)(=O)C1=NC2=CC=CC=C2S1 | ZCXGMSGCBDSEOY-UHFFFAOYSA-N | C7H5NO3S2 | null | null | 213.9638 | [M-H]- | Orbitrap | null | test | false | [
134.0069,
150.0019,
213.9638
] | [
0.8812681793074997,
0.16031273574719937,
1
] | [
"C7H5NS",
"C7H5NOS",
"C7H5NO3S2"
] | Orbitrap | casmi_2016 |
casmi2016_Challenge-011 | CASMI2016 | casmi_2016 | OC(Cn1cncn1)(Cn1cncn1)c1ccc(F)cc1F | RFHAOTPXVQNOHP-UHFFFAOYSA-N | C13H12F2N6O | null | null | 305.0968 | [M-H]- | Orbitrap | null | test | false | [
108.0192,
111.0427,
122.0354,
149.0577,
191.0687
] | [
0.04519387515379399,
0.005721023697024154,
0.0375336185925487,
0.006240036802002645,
1
] | [
"C2HN6",
"C2H4N6",
"H4FN6O",
"C5H6N6",
"C7H8N6O"
] | Orbitrap | casmi_2016 |
casmi2016_Challenge-012 | CASMI2016 | casmi_2016 | CC(CCC1=CC=CC=C1)NCC(O)C1=CC(C(N)=O)=C(O)C=C1 | SGUAFYQXFOLMHL-UHFFFAOYSA-N | C19H24N2O3 | null | null | 327.1714 | [M-H]- | Orbitrap | null | test | false | [
106.0413,
118.029,
131.0376,
132.0453,
133.0531,
146.0247,
149.0482,
157.0408,
158.0488,
159.0562,
175.0513,
176.0591,
177.0669,
185.0719,
187.0877,
199.0878,
266.1554,
291.1503,
309.1608,
327.1714
] | [
0.022353393300834197,
0.011507496974345796,
0.04916848452144123,
0.05096025886303827,
0.015135657777029599,
0.005533943894087913,
0.06045778060634382,
0.04086781166570962,
0.0030215720494477234,
0.006406455869380379,
0.08922686322176869,
0.14966267794792804,
0.006878722293346749,
0.0043931... | [
"C7H7O",
"C7H5NO",
"C8H6NO",
"C8H7NO",
"C8H8NO",
"C8H5NO2",
"C8H8NO2",
"C9H6N2O",
"C9H7N2O",
"C9H8N2O",
"C9H8N2O2",
"C9H9N2O2",
"C9H10N2O2",
"C11H10N2O",
"C11H12N2O",
"C12H12N2O",
"C18H21NO",
"C19H20N2O",
"C19H22N2O2",
"C19H24N2O3"
] | Orbitrap | casmi_2016 |
casmi2016_Challenge-013 | 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 | 469.159 | [M-H]- | Orbitrap | null | test | false | [
120.045,
146.0472,
147.0314,
149.0476,
149.0724,
150.0559,
161.0722,
162.0423,
189.0532,
190.0609,
191.0683,
191.119,
234.1017,
235.1093,
237.0839,
278.0926,
279.0988,
340.1165,
425.1694,
451.1483,
469.159
] | [
0.030780787475758256,
0.07864633358844979,
0.09347386245429018,
0.019205075331043753,
0.02642369928642583,
0.11050301654654862,
0.06900786279735974,
0.03920225313811592,
0.23095032887989891,
0.23389474689178466,
0.016973024976407413,
0.029127339128445975,
0.05511616890982044,
0.08797373367... | [
"C7H7NO",
"C6H5N5",
"C6H4N4O",
"C8H8NO2",
"C8H10N2O",
"C8H9NO2",
"C9H10N2O",
"C6H5N5O",
"C7H6N6O",
"C7H7N6O",
"C7H8N6O",
"C11H16N2O",
"C12H15N2O3",
"C12H16N2O3",
"C6H14N4O6",
"C14H11N6O",
"C13H16N2O5",
"C15H15N7O3",
"C19H22N8O4",
"C20H20N8O5",
"C20H22N8O6"
] | Orbitrap | casmi_2016 |
casmi2016_Challenge-014 | CASMI2016 | casmi_2016 | OC(=O)CCC(=O)C1=CC=C(F)C=C1 | WUYWHIAAQYQKPP-UHFFFAOYSA-N | C10H9FO3 | null | null | 195.0463 | [M-H]- | Orbitrap | null | test | false | [
149.0407,
151.0565,
195.0465
] | [
0.10316623745687638,
1,
0.009082207340938847
] | [
"C9H7FO",
"C9H9FO",
"C10H9FO3"
] | Orbitrap | casmi_2016 |
casmi2016_Challenge-015 | CASMI2016 | casmi_2016 | CC(=O)NC1=CC=C(C=C1)S(=O)(=O)NC1=NOC(C)=C1 | GXPIUNZCALHVBA-UHFFFAOYSA-N | C12H13N3O4S | null | null | 294.0554 | [M-H]- | Orbitrap | null | test | false | [
134.061,
150.0561,
178.0509,
198.0231,
294.0555
] | [
0.5484071359189712,
0.04970619908436154,
0.012110980654575521,
1,
0.3569835826216129
] | [
"C8H9NO",
"C8H9NO2",
"C9H9NO3",
"C8H9NO3S",
"C12H13N3O4S"
] | Orbitrap | casmi_2016 |
casmi2016_Challenge-016 | 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 | 424.1546 | [M-H]- | Orbitrap | null | test | false | [
131.025,
133.0405,
165.994,
167.0017,
190.0987,
250.0752,
424.1549
] | [
0.018822035668335117,
0.079263063415922,
0.07269232923668408,
0.6153106964622163,
0.01780420584305533,
0.03193962150104714,
1
] | [
"C7H4N2O",
"C7H6N2O",
"C7H4ClN2O",
"C7H5ClN2O",
"C10H13N3O",
"C12H14ClN3O",
"C22H24ClN5O2"
] | Orbitrap | casmi_2016 |
casmi2016_Challenge-017 | CASMI2016 | casmi_2016 | COC1=CC(NS(=O)(=O)C2=CC=C(N)C=C2)=NC(OC)=N1 | ZZORFUFYDOWNEF-UHFFFAOYSA-N | C12H14N4O4S | null | null | 309.0663 | [M-H]- | Orbitrap | null | test | false | [
67.0554,
154.0621,
185.0132,
202.0255,
213.079,
309.0664
] | [
0.026481086941174306,
0.03528168190007746,
0.03055547227764233,
0.025868913687439616,
0.035308760653797164,
1
] | [
"C5H8",
"C6H9N3O2",
"C5H6N4O2S",
"C9H5N3O3",
"C11H10N4O",
"C12H14N4O4S"
] | Orbitrap | casmi_2016 |
casmi2016_Challenge-018 | CASMI2016 | casmi_2016 | CC1=CC(=O)OC2=CC(OS(O)(=O)=O)=CC=C12 | FUYLLJCBCKRIAL-UHFFFAOYSA-N | C10H8O6S | null | null | 254.9969 | [M-H]- | Orbitrap | null | test | false | [
131.05,
133.0293,
147.045,
175.04,
254.9969
] | [
0.007947829432477082,
0.006261226849294415,
0.004275284944258937,
1,
0.17542202230162432
] | [
"C9H8O",
"C8H6O2",
"C9H8O2",
"C10H8O3",
"C10H8O6S"
] | Orbitrap | casmi_2016 |
casmi2016_Challenge-019 | CASMI2016 | casmi_2016 | COC1=CC=C2N=C(NC2=C1)S(=O)CC1=NC=C(C)C(OC)=C1C | SUBDBMMJDZJVOS-UHFFFAOYSA-N | C17H19N3O3S | null | null | 344.1074 | [M-H]- | Orbitrap | null | test | false | [
147.02,
178.992,
194.0155,
344.1084
] | [
0.16708204731635373,
0.6003229310528595,
1,
0.018047703387223207
] | [
"C7H4N2O2",
"C7H4N2O2S",
"C8H7N2O2S",
"C17H19N3O3S"
] | Orbitrap | casmi_2016 |
casmi2016_Challenge-020 | CASMI2016 | casmi_2016 | CCOC(=O)C1=CC=CC=C1C(O)=O | YWWHKOHZGJFMIE-UHFFFAOYSA-N | C10H10O4 | null | null | 193.0506 | [M-H]- | Orbitrap | null | test | false | [
134.037,
147.0088,
147.045,
149.0607,
165.0195,
179.0348,
193.0506
] | [
0.10956428461636575,
0.20780906097006605,
0.031660741792113756,
0.36078855883285965,
0.03620725178482077,
0.04495099305694093,
1
] | [
"C8H7O2",
"C8H4O3",
"C9H8O2",
"C9H10O2",
"C8H6O4",
"C9H8O4",
"C10H10O4"
] | Orbitrap | casmi_2016 |
casmi2016_Challenge-021 | CASMI2016 | casmi_2016 | CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1CCC[C@H]1C(O)=O | GBXSMTUPTTWBMN-XIRDDKMYSA-N | C20H28N2O5 | null | null | 375.1925 | [M-H]- | Orbitrap | null | test | false | [
114.0552,
126.0921,
158.097,
168.0671,
170.0822,
186.0921,
375.1925
] | [
0.5857333436600132,
0.21994479287319854,
0.014264306730239566,
0.012882388108538046,
0.054839456387327075,
0.016504268022594543,
1
] | [
"C5H9NO2",
"C7H13NO",
"C11H13N",
"C8H11NO3",
"C8H13NO3",
"C12H13NO",
"C20H28N2O5"
] | Orbitrap | casmi_2016 |
casmi2016_Challenge-022 | CASMI2016 | casmi_2016 | Oc1ccc(Br)cc1 | GZFGOTFRPZRKDS-UHFFFAOYSA-N | C6H5BrO | null | null | 170.9451 | [M-H]- | Orbitrap | null | test | false | [
170.9451
] | [
1
] | [
"C6H5BrO"
] | Orbitrap | casmi_2016 |
casmi2016_Challenge-023 | CASMI2016 | casmi_2016 | NC(=O)N1c2ccccc2CC(=O)c2ccccc12 | CTRLABGOLIVAIY-UHFFFAOYSA-N | C15H12N2O2 | null | null | 251.0826 | [M-H]- | Orbitrap | null | test | false | [
166.0663,
180.082,
182.0613,
207.069,
208.0768,
251.0827
] | [
0.16608460226191096,
0.045000077175749754,
0.0054328052797032915,
0.170556201953502,
1,
0.8602968252836576
] | [
"C12H9N",
"C13H11N",
"C12H9NO",
"C14H10NO",
"C14H11NO",
"C15H12N2O2"
] | Orbitrap | casmi_2016 |
casmi2016_Challenge-024 | CASMI2016 | casmi_2016 | CCCC1=NC(C)=C2N1NC(=NC2=O)C1=CC(=CC=C1OCC)S(=O)(=O)N1CCN(CC)CC1 | SECKRCOLJRRGGV-UHFFFAOYSA-N | C23H32N6O4S | null | null | 487.2133 | [M-H]- | Orbitrap | null | test | false | [
132.0326,
133.0404,
135.0195,
163.0148,
164.0229,
204.0242,
229.0734,
282.1123,
285.0994,
286.1072,
288.086,
310.1432,
459.1822,
487.2132
] | [
0.012264870395597193,
0.008787838647410937,
0.009489132265666266,
0.011064794297199131,
0.04103944088391887,
0.008449865819336079,
0.01748900361794461,
0.39317114998525454,
0.40043892858252556,
0.041193164008946466,
0.01412753677226137,
0.01173147295645002,
0.6863336871145678,
1
] | [
"C7H5N2O",
"C7H6N2O",
"C6H4N2O2",
"C7H4N2O3",
"C7H5N2O3",
"C9H7N3OS",
"C11H10N4O2",
"C15H15N4O2",
"C14H14N4O3",
"C14H15N4O3",
"C13H13N4O4",
"C17H19N4O2",
"C21H28N6O4S",
"C23H32N6O4S"
] | Orbitrap | casmi_2016 |
casmi2016_Challenge-025 | CASMI2016 | casmi_2016 | Oc1ccc(cc1)-c1sc2cc(O)ccc2c1C(=O)c1ccc(OCCN2CCCCC2)cc1 | GZUITABIAKMVPG-UHFFFAOYSA-N | C28H27NO4S | null | null | 472.1588 | [M-H]- | Orbitrap | null | test | false | [
93.0331,
181.0656,
211.0221,
212.03,
229.0326,
238.0094,
239.0172,
240.025,
241.0329,
253.0329,
266.0043,
266.0413,
267.0123,
303.0485,
305.0269,
315.0487,
316.0559,
331.0427,
332.0511,
343.0432,
350.1218,
359.0387,
360.0462,
361.054,
374.0615,
378.1174,
387.0697,... | [
0.012713036752846171,
0.0014685817433810892,
0.01583997573906224,
0.020109674391153395,
0.0018962281560081491,
0.001444494549318069,
0.14579117745312278,
0.10222273467837278,
0.07267319679711395,
0.0020211919923110518,
0.005708480719319956,
0.0011799829362631785,
0.04233178253923251,
0.003... | [
"C6H6O",
"C13H10O",
"C13H8OS",
"C13H9OS",
"C13H10O2S",
"C14H7O2S",
"C14H8O2S",
"C14H9O2S",
"C14H10O2S",
"C15H10O2S",
"C15H7O3S",
"C16H11O2S",
"C15H8O3S",
"C19H12O2S",
"C24H4N",
"C20H12O2S",
"C20H13O2S",
"C26H6N",
"C20H13O3S",
"C21H12O3S",
"C21H21NO2S",
"C21H12O4S",
"C21H1... | Orbitrap | casmi_2016 |
casmi2016_Challenge-026 | CASMI2016 | casmi_2016 | CC(=O)NC1=CC=C(Br)C=C1 | MSLICLMCQYQNPK-UHFFFAOYSA-N | C8H8BrNO | null | null | 211.9716 | [M-H]- | Orbitrap | null | test | false | [
169.9611,
211.9717
] | [
0.3571333481382957,
1
] | [
"C6H6BrN",
"C8H8BrNO"
] | Orbitrap | casmi_2016 |
casmi2016_Challenge-027 | CASMI2016 | casmi_2016 | OC1=CC(O)=C(C=C1)C(=O)C1=C(O)C=C(O)C=C1 | WXNRYSGJLQFHBR-UHFFFAOYSA-N | C13H10O5 | null | null | 245.0455 | [M-H]- | Orbitrap | null | test | false | [
129.0705,
131.05,
135.0086,
153.0193,
156.0578,
157.0659,
158.0373,
159.0451,
167.0349,
177.0557,
201.0556,
227.0347,
245.0455
] | [
0.0013434186086676595,
0.0013794434449592614,
1,
0.2956535580331782,
0.004875594348591565,
0.009092815577391037,
0.0031167149434448544,
0.023505478188430597,
0.027893009453966312,
0.007815409858060045,
0.025401035122956266,
0.012311302432138127,
0.7386073553761962
] | [
"C10H10",
"C9H8O",
"C7H4O3",
"C7H6O4",
"C11H9O",
"C11H10O",
"C10H7O2",
"C10H8O2",
"C8H8O4",
"C10H10O3",
"C12H10O3",
"C13H8O4",
"C13H10O5"
] | Orbitrap | casmi_2016 |
casmi2016_Challenge-028 | CASMI2016 | casmi_2016 | CCOC(=O)c1ccc(O)cc1 | NUVBSKCKDOMJSU-UHFFFAOYSA-N | C9H10O3 | null | null | 165.0557 | [M-H]- | Orbitrap | null | test | false | [
121.029,
136.0165,
137.0244,
165.0557
] | [
0.014577724823728717,
0.23776211280206686,
0.5103477380080509,
1
] | [
"C7H6O2",
"C7H5O3",
"C7H6O3",
"C9H10O3"
] | Orbitrap | casmi_2016 |
casmi2016_Challenge-029 | CASMI2016 | casmi_2016 | OC1=CC=C(I)C=C1 | VSMDINRNYYEDRN-UHFFFAOYSA-N | C6H5IO | null | null | 218.9312 | [M-H]- | Orbitrap | null | test | false | [
126.9047,
218.9313
] | [
1,
0.41198695874069624
] | [
"HI",
"C6H5IO"
] | Orbitrap | casmi_2016 |
casmi2016_Challenge-030 | CASMI2016 | casmi_2016 | COC(=O)Nc1nc2ccc(cc2[nH]1)C(=O)c1ccccc1 | OPXLLQIJSORQAM-UHFFFAOYSA-N | C16H13N3O3 | null | null | 294.0884 | [M-H]- | Orbitrap | null | test | false | [
157.0281,
262.0623,
294.0886
] | [
0.01631278555409067,
1,
0.052545651033357337
] | [
"C8H4N3O",
"C15H9N3O2",
"C16H13N3O3"
] | Orbitrap | casmi_2016 |
casmi2016_Challenge-031 | CASMI2016 | casmi_2016 | Oc1ccc(Cl)cc1Cl | HFZWRUODUSTPEG-UHFFFAOYSA-N | C6H4Cl2O | null | null | 160.9566 | [M-H]- | Orbitrap | null | test | false | [
124.9795,
160.9567
] | [
0.17616702321274627,
1
] | [
"C6H3ClO",
"C6H4Cl2O"
] | Orbitrap | casmi_2016 |
casmi2016_Challenge-032 | CASMI2016 | casmi_2016 | CCOC1=CC=C2N=C(S)SC2=C1 | HOASVNMVYBSLSU-UHFFFAOYSA-N | C9H9NOS2 | null | null | 210.0053 | [M-H]- | Orbitrap | null | test | false | [
152.9712,
180.9661,
210.0052
] | [
0.0072766417745789135,
1,
0.18765340280043322
] | [
"C6H4NS2",
"C7H4NOS2",
"C9H9NOS2"
] | Orbitrap | casmi_2016 |
casmi2016_Challenge-033 | CASMI2016 | casmi_2016 | OC1=CC=C(SC2=CC=C(O)C=C2)C=C1 | VWGKEVWFBOUAND-UHFFFAOYSA-N | C12H10O2S | null | null | 217.0329 | [M-H]- | Orbitrap | null | test | false | [
123.9983,
217.0329
] | [
1,
0.8068130315378412
] | [
"C6H5OS",
"C12H10O2S"
] | Orbitrap | casmi_2016 |
casmi2016_Challenge-034 | CASMI2016 | casmi_2016 | C[C@]12CC[C@H]3[C@@H](CCC4=C3C=CC(O[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C(O)=O)=C4)[C@@H]1CCC2=O | FJAZVHYPASAQKM-JBAURARKSA-N | C24H30O8 | null | null | 445.1868 | [M-H]- | Orbitrap | null | test | false | [
129.019,
145.0658,
157.014,
161.0243,
175.0248,
269.1547,
427.1762,
445.1867
] | [
0.03307644430744865,
0.008896707197591601,
0.011943772193153245,
0.0025036759765097046,
0.1360505268917933,
0.6036864777337877,
0.007235321470092448,
1
] | [
"C5H6O4",
"C10H10O",
"C6H6O5",
"C9H6O3",
"C6H8O6",
"C18H22O2",
"C24H28O7",
"C24H30O8"
] | Orbitrap | casmi_2016 |
casmi2016_Challenge-035 | CASMI2016 | casmi_2016 | CCCOC(=O)c1ccc(O)cc1 | QELSKZZBTMNZEB-UHFFFAOYSA-N | C10H12O3 | null | null | 179.0714 | [M-H]- | Orbitrap | null | test | false | [
136.0166,
137.0244,
179.0714
] | [
0.2404468350562988,
0.22716737565733527,
1
] | [
"C7H5O3",
"C7H6O3",
"C10H12O3"
] | Orbitrap | casmi_2016 |
casmi2016_Challenge-036 | 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 | 397.0823 | [M-H]- | Orbitrap | null | test | false | [
113.0221,
114.0299,
156.0778,
397.0814
] | [
1,
0.0045026843802488635,
0.36723352589114044,
0.0035628981179680595
] | [
"C3H4N3O2",
"C3H5N3O2",
"C6H11N3O2",
"C15H18N4O7S"
] | Orbitrap | casmi_2016 |
casmi2016_Challenge-037 | CASMI2016 | casmi_2016 | OC(=O)COc1ccc(Cl)cc1Cl | OVSKIKFHRZPJSS-UHFFFAOYSA-N | C8H6Cl2O3 | null | null | 218.9621 | [M-H]- | Orbitrap | null | test | false | [
124.9795,
160.9566,
218.9621
] | [
0.03278943188567948,
1,
0.010660558031992128
] | [
"C6H3ClO",
"C6H4Cl2O",
"C8H6Cl2O3"
] | Orbitrap | casmi_2016 |
casmi2016_Challenge-038 | CASMI2016 | casmi_2016 | CCCC1=Nc2c(C)cc(C3=Nc4ccccc4N3C)cc2N1Cc1ccc(-c2ccccc2C(O)=O)cc1 | RMMXLENWKUUMAY-UHFFFAOYSA-N | C33H30N4O2 | null | null | 513.2296 | [M-H]- | Orbitrap | null | test | false | [
260.1074,
272.1067,
274.1225,
285.1139,
287.1303,
288.1387,
299.1294,
301.1461,
302.1534,
303.1615,
306.1116,
315.1617,
334.1435,
425.1785,
426.1862,
439.1929,
440.2018,
469.2397,
513.2295
] | [
0.005175087713745528,
0.027617999695286468,
0.015497103514786828,
0.002545847440297713,
1,
0.0049820042144798505,
0.0028494749276925953,
0.03630388689728702,
0.022013225560314504,
0.22801245167482287,
0.0028632056546391703,
0.0266864823553177,
0.045296116702180374,
0.004670153805862725,
... | [
"C16H13N4",
"C17H13N4",
"C17H15N4",
"C18H14N4",
"C18H16N4",
"C18H17N4",
"C19H16N4",
"C19H18N4",
"C19H19N4",
"C19H20N4",
"C17H15N4O2",
"C20H20N4",
"C19H19N4O2",
"C31H24NO",
"C31H25NO",
"C30H24N4",
"C32H27NO",
"C32H30N4",
"C33H30N4O2"
] | Orbitrap | casmi_2016 |
casmi2016_Challenge-039 | CASMI2016 | casmi_2016 | CC(C)COC(=O)C1=CC=CC=C1C(O)=O | RZJSUWQGFCHNFS-UHFFFAOYSA-N | C12H14O4 | null | null | 221.0819 | [M-H]- | Orbitrap | null | test | false | [
134.0372,
135.0451,
147.0087,
147.0815,
149.0972,
151.0401,
159.0818,
165.0192,
175.0762,
177.092,
179.035,
193.0869,
221.0819
] | [
1,
0.05269138438020735,
0.14598465159976853,
0.02355706212916675,
0.1769485195430428,
0.005304800089941224,
0.0026230678324164905,
0.02859457685791378,
0.004367476573448514,
0.20999086207617812,
0.05133513041477546,
0.004402609864251501,
0.6226160564259169
] | [
"C8H7O2",
"C8H8O2",
"C8H4O3",
"C10H12O",
"C10H14O",
"C8H8O3",
"C11H12O",
"C8H6O4",
"C11H12O2",
"C11H14O2",
"C9H8O4",
"C11H14O3",
"C12H14O4"
] | Orbitrap | casmi_2016 |
casmi2016_Challenge-040 | CASMI2016 | casmi_2016 | Cc1cc(Cl)ccc1OCC(O)=O | WHKUVVPPKQRRBV-UHFFFAOYSA-N | C9H9ClO3 | null | null | 199.0167 | [M-H]- | Orbitrap | null | test | false | [
125.016,
140.0034,
141.0112,
155.027,
199.0168
] | [
0.005557934531773861,
0.002223722702775418,
1,
0.00874522661674856,
0.03155118623901036
] | [
"C7H7Cl",
"C7H6ClO",
"C7H7ClO",
"C8H9ClO",
"C9H9ClO3"
] | Orbitrap | casmi_2016 |
casmi2016_Challenge-041 | CASMI2016 | casmi_2016 | OC(=O)C1=CC=CC=C1C(=O)OCC1=CC=CC=C1 | XIKIUQUXDNHBFR-UHFFFAOYSA-N | C15H12O4 | null | null | 255.0663 | [M-H]- | Orbitrap | null | test | false | [
123.0446,
133.0293,
137.0608,
147.0087,
149.0244,
151.04,
165.0192,
179.0349,
180.0579,
181.0661,
183.0815,
197.0609,
211.0764,
227.0718,
237.0556,
255.0663
] | [
0.06063796830797262,
0.011374606768276285,
0.010744018395635414,
0.19158295443411114,
0.1078646344743047,
0.08208456071664592,
0.030791174931568816,
0.060379045153112806,
0.0030021743707771237,
0.024607706403657444,
0.9573450578407644,
0.022770477756999995,
0.23104517812954078,
0.004418371... | [
"C7H8O2",
"C8H6O2",
"C8H10O2",
"C8H4O3",
"C8H6O3",
"C8H8O3",
"C8H6O4",
"C9H8O4",
"C13H9O",
"C13H10O",
"C13H12O",
"C13H10O2",
"C14H12O2",
"C14H12O3",
"C15H10O3",
"C15H12O4"
] | Orbitrap | casmi_2016 |
casmi2016_Challenge-042 | CASMI2016 | casmi_2016 | OC1=C(Br)C=C(Br)C=C1 | FAXWFCTVSHEODL-UHFFFAOYSA-N | C6H4Br2O | null | null | 248.8556 | [M-H]- | Orbitrap | null | test | false | [
168.9295,
248.8557
] | [
0.014394249602912756,
1
] | [
"C6H3BrO",
"C6H4Br2O"
] | Orbitrap | casmi_2016 |
casmi2016_Challenge-043 | CASMI2016 | casmi_2016 | OC1=CC2=C(C=C1)C(=O)C1=CC=CC=C1C2=O | GCDBEYOJCZLKMC-UHFFFAOYSA-N | C14H8O3 | null | null | 223.0401 | [M-H]- | Orbitrap | null | test | false | [
195.0451,
223.04
] | [
0.05958449945696473,
1
] | [
"C13H8O2",
"C14H8O3"
] | Orbitrap | casmi_2016 |
casmi2016_Challenge-044 | CASMI2016 | casmi_2016 | CC[C@H](C)C(=O)O[C@H]1C[C@H](O)C=C2C=C[C@H](C)[C@H](CC[C@@H](O)C[C@@H](O)CC(O)=O)[C@@H]12 | TUZYXOIXSAXUGO-PZAWKZKUSA-N | C23H36O7 | null | null | 423.2388 | [M-H]- | Orbitrap | null | test | false | [
127.0065,
141.071,
143.0867,
161.0968,
165.071,
171.1182,
177.071,
179.0866,
180.0579,
193.0657,
195.0815,
197.0973,
199.1128,
216.0816,
223.0774,
252.0074,
267.1389,
272.1447,
276.1545,
284.13,
285.1499,
293.0663,
303.1602,
321.1707,
322.1061,
337.1289,
365.1357,... | [
0.020544690475357032,
0.04705135617845231,
0.007099432957548675,
0.0018305810752779184,
0.002703146680816503,
0.0021300606338097005,
0.0016584785191413342,
0.13381296539307502,
0.001684302494188501,
0.010043709777992859,
0.0268333193494381,
0.0016902429903495413,
0.019863718144764394,
0.00... | [
"C5H4O4",
"C11H10",
"C11H12",
"C11H14O",
"C13H10",
"C13H16",
"C14H10",
"C14H12",
"C13H9O",
"C14H10O",
"C14H12O",
"C14H14O",
"C14H16O",
"C13H13O3",
"C15H12O2",
"C14H5O5",
"C18H20O2",
"C17H21O3",
"C20H21O",
"C14H21O6",
"C18H22O3",
"C14H14O7",
"C18H24O4",
"C18H26O5",
"C1... | Orbitrap | casmi_2016 |
casmi2016_Challenge-045 | CASMI2016 | casmi_2016 | OC1=CC=C2C(=O)C3=CC=CC=C3C(=O)C2=C1O | RGCKGOZRHPZPFP-UHFFFAOYSA-N | C14H8O4 | null | null | 239.035 | [M-H]- | Orbitrap | null | test | false | [
155.0501,
167.0503,
183.0452,
210.0323,
211.04,
238.0271,
239.035
] | [
0.0028384371074692207,
0.01833818550638672,
0.0023201590684186688,
0.021005987051349727,
0.06398663093026444,
0.017656450892471552,
1
] | [
"C11H8O",
"C12H8O",
"C12H8O2",
"C13H7O3",
"C13H8O3",
"C14H7O4",
"C14H8O4"
] | Orbitrap | casmi_2016 |
casmi2016_Challenge-046 | CASMI2016 | casmi_2016 | OC(=O)C1=C2C=CC=CC2=CC2=CC=CC=C12 | XGWFJBFNAQHLEF-UHFFFAOYSA-N | C15H10O2 | null | null | 221.0608 | [M-H]- | Orbitrap | null | test | false | [
177.071,
193.0656,
221.0608
] | [
1,
0.0024459495442323825,
0.23156380446337946
] | [
"C14H10",
"C14H10O",
"C15H10O2"
] | Orbitrap | casmi_2016 |
casmi2016_Challenge-047 | CASMI2016 | casmi_2016 | OP(=O)(OC1=CC=CC=C1)OC1=CC=CC=C1 | ASMQGLCHMVWBQR-UHFFFAOYSA-N | C12H11O4P | null | null | 249.0322 | [M-H]- | Orbitrap | null | test | false | [
154.9904,
173.0008,
249.0323
] | [
0.055490002862756724,
0.006114236735539893,
1
] | [
"C6H5O3P",
"C6H7O4P",
"C12H11O4P"
] | Orbitrap | casmi_2016 |
casmi2016_Challenge-048 | CASMI2016 | casmi_2016 | NC(CC1=CC(I)=C(OC2=CC(I)=C(O)C(I)=C2)C(I)=C1)C(O)=O | XUIIKFGFIJCVMT-UHFFFAOYSA-N | C15H11I4NO4 | null | null | 775.6794 | [M-H]- | Orbitrap | null | test | false | [
126.9047,
483.7629,
603.7798,
775.6789
] | [
1,
0.02043643277997498,
0.023102174659218336,
0.02335930874773329
] | [
"HI",
"C8H8I3",
"C14H10I3NO2",
"C15H11I4NO4"
] | Orbitrap | casmi_2016 |
casmi2016_Challenge-049 | CASMI2016 | casmi_2016 | CC(Oc1ccc(Cl)cc1Cl)C(O)=O | MZHCENGPTKEIGP-UHFFFAOYSA-N | C9H8Cl2O3 | null | null | 232.9778 | [M-H]- | Orbitrap | null | test | false | [
124.9795,
160.9566,
232.9776
] | [
0.033481571687461825,
1,
0.006465095028627922
] | [
"C6H3ClO",
"C6H4Cl2O",
"C9H8Cl2O3"
] | Orbitrap | casmi_2016 |
casmi2016_Challenge-050 | CASMI2016 | casmi_2016 | CCOC1=Nc2cccc(C(O)=O)c2N1Cc1ccc(-c2ccccc2C2NN=NN=2)cc1 | HTQMVQVXFRQIKW-UHFFFAOYSA-N | C24H20N6O3 | null | null | 439.1524 | [M-H]- | Orbitrap | null | test | false | [
132.0327,
133.0406,
145.0406,
147.0199,
161.072,
165.071,
176.0227,
177.0305,
178.0661,
190.0661,
193.0771,
195.0817,
205.0618,
206.0849,
266.0976,
281.1084,
291.093,
292.1007,
293.1084,
295.0873,
297.1033,
305.0955,
306.1037,
307.0876,
308.096,
309.1032,
310.1112... | [
0.41249821049309726,
0.35262341279176757,
0.014649323293745199,
0.08381906652741837,
0.06765989276634138,
0.013115133801452761,
0.05075406834765198,
0.02404335600878767,
0.006410407547105794,
0.031347175418069494,
0.0017444468160279579,
0.005222815464317103,
0.036799567090799276,
0.0175722... | [
"C7H5N2O",
"C7H6N2O",
"C8H6N2O",
"C7H4N2O2",
"C9H10N2O",
"C13H10",
"C8H5N2O3",
"C8H6N2O3",
"C13H9N",
"C14H9N",
"C13H10N2",
"C14H12O",
"C10H10N2O3",
"C14H11N2",
"C20H13N",
"C20H14N2",
"C21H12N2",
"C21H13N2",
"C21H14N2",
"C20H12N2O",
"C20H14N2O",
"C21H12N3",
"C21H13N3",
"... | Orbitrap | casmi_2016 |
casmi2016_Challenge-051 | CASMI2016 | casmi_2016 | CC(C)C(=O)Nc1ccc(c(c1)C(F)(F)F)[N+]([O-])=O | MKXKFYHWDHIYRV-UHFFFAOYSA-N | C11H11F3N2O3 | null | null | 275.0649 | [M-H]- | Orbitrap | null | test | false | [
134.0046,
154.0109,
155.0187,
160.0379,
161.9997,
165.0105,
171.0136,
173.0094,
174.0171,
175.0251,
182.0059,
186.0171,
190.0118,
191.0199,
202.0121,
205.023,
206.007,
218.0432,
229.0721,
232.0101,
259.0338,
275.065
] | [
0.001455442920771549,
0.005466852769756635,
0.0011981502188966047,
0.033396945357702615,
0.0014305357199938496,
0.0013016677081478692,
0.0014277824859269307,
0.0013828367173108515,
0.0015465315850506107,
0.007493607309941348,
0.027392214602592616,
0.011836066276158307,
0.002304870189046339,
... | [
"C7H2FNO",
"C7H3F2NO",
"C7H4F2NO",
"C7H6F3N",
"C8H2FNO2",
"C7H3FN2O2",
"C7H4F2NO2",
"C7H3F3NO",
"C7H4F3NO",
"C7H5F3NO",
"C8H3F2NO2",
"C8H4F3NO",
"C7H4F3NO2",
"C7H5F3NO2",
"C8H4F3NO2",
"C7H5F3N2O2",
"C7H4F3NO3",
"C9H8F3NO2",
"C11H11F3NO",
"C8H4F3N2O3",
"C10H7F3N2O3",
"C11H11... | Orbitrap | casmi_2016 |
casmi2016_Challenge-052 | CASMI2016 | casmi_2016 | CC12CC1(C)C(=O)N(C2=O)c1cc(Cl)cc(Cl)c1 | QXJKBPAVAHBARF-UHFFFAOYSA-N | C13H11Cl2NO2 | null | null | 282.0094 | [M-H]- | Orbitrap | null | test | false | [
95.0486,
159.9725,
160.9564,
212.9752,
239.0042,
254.0148,
266.9856,
282.0093
] | [
0.017160741340807684,
0.09959787133793642,
0.02172208821285816,
0.05757173020923061,
0.021842772067922886,
0.12315133705140177,
0.016291314734945567,
1
] | [
"C6H8O",
"C6H5Cl2N",
"C6H4Cl2O",
"C9H6Cl2NO",
"C12H10Cl2O",
"C12H11Cl2NO",
"C12H8Cl2NO2",
"C13H11Cl2NO2"
] | Orbitrap | casmi_2016 |
casmi2016_Challenge-053 | 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 | 359.1249 | [M-H]- | Orbitrap | null | test | false | [
82.0044,
92.0253,
93.0331,
95.0125,
108.0206,
122.0242,
123.0082,
134.0609,
136.0402,
140.0352,
146.0609,
149.0483,
150.0561,
160.0766,
162.0563,
163.0638,
164.0718,
166.0146,
166.0874,
177.0795,
178.0873,
192.1031,
207.0539,
208.0616,
208.0977,
209.0477,
209.0721... | [
0.022257897254903923,
0.18464720042282345,
0.0012504519217843416,
0.046178115212710084,
0.08923879254848818,
0.502472982800671,
0.0032089327298246667,
0.0012301958063328333,
0.0010898307787749976,
0.007435154964292961,
0.0010732401351632303,
0.00890060893590267,
0.014494427898332002,
0.005... | [
"C4H3O2",
"C6H5O",
"C6H6O",
"C5H4O2",
"C6H5O2",
"C6H5NO2",
"C6H4O3",
"C8H9NO",
"C7H7NO2",
"C6H7NO3",
"C9H9NO",
"C8H8NO2",
"C8H9NO2",
"C10H11NO",
"C9H9NO2",
"C9H10NO2",
"C9H11NO2",
"C7H5NO4",
"C9H13NO2",
"C10H12NO2",
"C10H13NO2",
"C11H15NO2",
"C10H10NO4",
"C10H11NO4",
... | Orbitrap | casmi_2016 |
casmi2016_Challenge-054 | CASMI2016 | casmi_2016 | OC1=CC(O)=C2C(=O)C3=CC=CC=C3C(=O)C2=C1O | BBNQQADTFFCFGB-UHFFFAOYSA-N | C14H8O5 | null | null | 255.0299 | [M-H]- | Orbitrap | null | test | false | [
171.0449,
183.0453,
227.035,
255.03
] | [
0.01405280299496928,
0.018698439666794932,
0.20566158456588868,
1
] | [
"C11H8O2",
"C12H8O2",
"C13H8O4",
"C14H8O5"
] | Orbitrap | casmi_2016 |
casmi2016_Challenge-055 | CASMI2016 | casmi_2016 | FC1=CC=CC(F)=C1C(=O)NC(=O)NC1=CC=C(Cl)C=C1 | QQQYTWIFVNKMRW-UHFFFAOYSA-N | C14H9ClF2N2O2 | null | null | 309.0248 | [M-H]- | Orbitrap | null | test | false | [
126.0112,
151.0068,
156.0266,
246.0128,
289.0186,
309.0249
] | [
0.19163801515062648,
0.375358699362198,
0.7684394944351032,
0.00802652004879741,
1,
0.44197062465211906
] | [
"C9H3O",
"C7H5ClN2",
"C7H5F2NO",
"C13H7ClFNO",
"C14H8ClFN2O2",
"C14H9ClF2N2O2"
] | Orbitrap | casmi_2016 |
casmi2016_Challenge-056 | 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 | 380.0686 | [M-H]- | Orbitrap | null | test | false | [
87.9989,
108.0055,
115.0294,
129.0455,
130.0534,
139.0301,
159.0364,
179.0427,
198.041,
199.0491,
220.1006,
221.0961,
221.1084,
224.057,
225.0523,
225.0648,
225.0836,
229.0772,
245.0964,
246.1038,
247.1116,
248.0868,
249.0834,
251.0994,
255.0808,
256.0882,
268.094... | [
0.011112638888719325,
0.004667987134518631,
0.0010394830977266262,
0.001808994666038328,
0.010301068501546226,
0.01518153965798672,
0.03788572484620146,
0.04291885761166952,
0.004646759334432926,
0.001836937226755025,
0.0021746896864939303,
0.01298236398641909,
0.004043819612228678,
0.0028... | [
"C3H5OS",
"C3H6FOS",
"C7H4N2",
"C8H6N2",
"C8H7N2",
"C9H4N2",
"C9H5FN2",
"C9H6F2N2",
"C9H6F3N2",
"C9H7F3N2",
"C15H13N2",
"C14H12N3",
"C15H14N2",
"C11H8F3N2",
"C15H8F2",
"C11H9F3N2",
"C14H11FN2",
"C16H10N2",
"C16H12N3",
"C16H13N3",
"C16H14N3",
"C17H12FN",
"C16H11FN2",
"C1... | Orbitrap | casmi_2016 |
casmi2016_Challenge-057 | 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 | 550.1766 | [M-H]- | Orbitrap | null | test | false | [
108.0207,
118.0291,
119.0356,
132.0327,
134.0246,
147.0563,
149.0972,
158.0361,
173.0343,
173.0467,
173.1084,
175.0262,
177.0925,
181.0332,
185.034,
197.0641,
200.0577,
201.0418,
202.0371,
203.0459,
212.0748,
246.076,
248.0574,
249.0658,
250.0736,
262.0735,
265.06... | [
0.004169163513514994,
0.014317629071331465,
0.0018780325776743525,
0.004133728207206085,
0.009892493790606846,
0.003908746226059343,
0.037996866616932676,
0.006303464226415372,
0.012011422023352125,
0.0010103185679136652,
0.0061732426971216154,
0.0020053935113315347,
0.0016555246251862689,
... | [
"C4H3N3O",
"C5H3N4",
"C4H8O4",
"C7H5N2O",
"C7H5NO2",
"C8H8N2O",
"C10H14O",
"C8H5N3O",
"C7H4N5O",
"C8H6N4O",
"C11H14N2",
"C7H4N4O2",
"C11H14O2",
"C9H10O2S",
"C8H4N5O",
"C10H14O2S",
"C9H7N5O",
"C9H6N4O2",
"C8H5N5O2",
"C10H8N2O3",
"C10H15NO2S",
"C11H11N4O3",
"C13H7N5O",
"C... | Orbitrap | casmi_2016 |
casmi2016_Challenge-058 | CASMI2016 | casmi_2016 | NC1=C(C(=NN1C1=C(Cl)C=C(C=C1Cl)C(F)(F)F)C#N)C(F)(F)F | JWKXVHLIRTVXLD-UHFFFAOYSA-N | C12H4Cl2F6N4 | null | null | 386.9644 | [M-H]- | Orbitrap | null | test | false | [
135.0112,
193.0019,
203.9833,
227.0175,
228.9786,
236.9849,
243.9897,
246.0157,
261.9809,
274.9881,
276.0062,
278.9753,
281.9926,
295.0047,
296.0125,
298.9816,
305.9863,
310.9752,
316.019,
324.9848,
330.9817,
349.9799,
350.9878,
386.9645
] | [
0.00867932655078759,
0.0017962323038797736,
0.031045616519738063,
0.0019621550065839336,
0.010021347232157488,
0.01405199627880785,
0.0020613275317284676,
0.0017347978028148527,
0.006804040409634264,
0.002790147220557,
0.0030151471640847685,
0.0018731092277156384,
0.14487345265175017,
0.01... | [
"C5HFN4",
"C9HF3N2",
"C8H3ClF3N",
"C8H4F6N",
"C9H2ClF3N2",
"C8H3ClF4N2",
"C9H3ClF3N3",
"C11H2F3N4",
"C9H2ClF4N3",
"C10H3ClF4N3",
"C12HF4N4",
"C10H2ClF5N2",
"C11H3ClF3N4",
"C12HF5N4",
"C12H2F5N4",
"C10H3ClF6N2",
"C11H3ClF5N3",
"C12HClF4N4",
"C12H3F6N4",
"C11H3ClF6N3",
"C12H2Cl... | Orbitrap | casmi_2016 |
casmi2016_Challenge-059 | CASMI2016 | casmi_2016 | CC12CCC3C(CCC4=CC(OS(O)(=O)=O)=CC=C34)C1CCC2=O | JKKFKPJIXZFSSB-UHFFFAOYSA-N | C18H22O5S | null | null | 349.1115 | [M-H]- | Orbitrap | null | test | false | [
145.0657,
269.1546,
285.15,
349.1113
] | [
0.0049781716738479245,
0.5954198272776919,
0.0018899934079075196,
1
] | [
"C10H10O",
"C18H22O2",
"C18H22O3",
"C18H22O5S"
] | Orbitrap | casmi_2016 |
casmi2016_Challenge-060 | CASMI2016 | casmi_2016 | OC(=O)Cc1ccccc1Nc1c(Cl)cccc1Cl | DCOPUUMXTXDBNB-UHFFFAOYSA-N | C14H11Cl2NO2 | null | null | 294.0094 | [M-H]- | Orbitrap | null | test | false | [
178.0662,
214.0429,
250.0196,
294.0095
] | [
0.014243720816786652,
0.06476026133149394,
1,
0.030093369344611334
] | [
"C13H9N",
"C13H10ClN",
"C13H11Cl2N",
"C14H11Cl2NO2"
] | Orbitrap | casmi_2016 |
casmi2016_Challenge-061 | 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 | 492.1365 | [M-H]- | Orbitrap | null | test | false | [
116.0134,
126.9953,
132.0816,
151.9909,
154.0094,
169.0205,
170.0014,
182.0014,
184.0438,
194.0157,
196.0075,
196.0439,
207.0235,
224.0498,
225.0339,
250.0294,
273.0572,
367.0523,
378.0321,
460.1104,
492.1365
] | [
0.013000836242860046,
0.2209094731669982,
0.0033796495339245302,
0.056110084836916894,
0.01711009586083407,
0.005479973479604966,
1,
0.005106735140940781,
0.010973506377336085,
0.0013120351253498126,
0.003074460261140849,
0.0076247395599567235,
0.003039010493194306,
0.026902578494227402,
... | [
"C7H3NO",
"C6H5ClO",
"C9H11N",
"C7H4ClNO",
"C7H7O2S",
"C7H8NO2S",
"C7H6ClNO2",
"C8H6ClNO2",
"C8H11NO2S",
"C8H7N2O2S",
"C8H7NO3S",
"C9H11NO2S",
"C9H8N2O2S",
"C9H11N3O2S",
"C9H10N2O3S",
"C10H9N3O3S",
"C9H19ClO5S",
"C16H17ClN2O4S",
"C16H14ClN3O4S",
"C22H24ClN3O4S",
"C23H28ClN3O5... | Orbitrap | casmi_2016 |
casmi2016_Challenge-062 | CASMI2016 | casmi_2016 | COc1ccc2n(C(=O)c3ccc(Cl)cc3)c(C)c(CC(O)=O)c2c1 | CGIGDMFJXJATDK-UHFFFAOYSA-N | C19H16ClNO4 | null | null | 356.0695 | [M-H]- | Orbitrap | null | test | false | [
153.0115,
154.9904,
157.0533,
158.0612,
172.0765,
243.0285,
243.1052,
253.0301,
254.0378,
255.0457,
257.0253,
268.0538,
269.025,
269.0614,
270.0692,
271.0404,
272.048,
281.0247,
282.0327,
284.0479,
284.0855,
296.0481,
297.0561,
301.0511,
312.0797,
329.046
] | [
0.018016815847166603,
0.008619546835829026,
0.03373764040880127,
0.3061754192735272,
0.004627141072039836,
0.0020166055684074182,
0.002105947151193386,
0.023546582526480467,
0.06719892021050464,
0.215597642081351,
0.0038451837424940296,
0.02849344411599966,
0.027803046783259337,
0.13547471... | [
"C8H7ClO",
"C7H5ClO2",
"C10H8NO",
"C10H9NO",
"C11H11NO",
"C10H11ClNO4",
"C18H14N",
"C15H9ClNO",
"C15H10ClNO",
"C15H11ClNO",
"C14H9ClNO2",
"C16H12ClNO",
"C15H9ClNO2",
"C16H13ClNO",
"C16H14ClNO",
"C15H11ClNO2",
"C18H9O3",
"C16H9ClNO2",
"C16H10ClNO2",
"C19H9O3",
"C17H16ClNO",
... | Orbitrap | casmi_2016 |
casmi2016_Challenge-063 | 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 | 557.2457 | [M-H]- | Orbitrap | null | test | false | [
85.0279,
92.0491,
262.1037,
276.1196,
278.135,
295.102,
342.1663,
360.1772,
395.1557,
397.1721,
451.2198,
453.1985,
477.2343,
479.2137,
495.2443,
521.2244,
539.2356,
557.2457
] | [
0.1620302915906967,
0.019069133504760527,
0.014945471847424441,
0.006231045763258356,
0.9041800582209896,
0.001149636969831185,
0.0011634444703255396,
0.0016158409131156336,
0.0010989202228630025,
0.5997429357040927,
0.001172126749029746,
0.13341172245317592,
0.003342849416776534,
0.024715... | [
"C4H6O2",
"C6H7N",
"C18H14FN",
"C19H16FN",
"C19H18FN",
"C18H15FNO2",
"C24H22FN",
"C24H24FNO",
"C29H20N2",
"C26H23FN2O",
"C30H29FN2O",
"C29H27FN2O2",
"C32H31FN2O",
"C31H29FN2O2",
"C32H33FN2O2",
"C33H31FN2O3",
"C33H33FN2O4",
"C33H35FN2O5"
] | Orbitrap | casmi_2016 |
casmi2016_Challenge-064 | CASMI2016 | casmi_2016 | C1=C(C=C(C(=C1Cl)N2C(=C(C(=N2)C#N)SC(F)(F)F)N)Cl)C(F)(F)F | FQXWEKADCSXYOC-UHFFFAOYSA-N | C12H4Cl2F6N4S | null | null | 418.9365 | [M-H]- | Orbitrap | null | test | false | [
89.9973,
150.0035,
170.0097,
182.0094,
183.0178,
192.9636,
213.9818,
214.9896,
217.9864,
226.9896,
229.9524,
233.9813,
234.9475,
245.9814,
249.9586,
261.9586,
280.9582,
287.9617,
313.9648,
330.9536,
349.9413,
382.9599,
418.9366
] | [
0.0012413509499972705,
0.049756594864545596,
0.346299999935342,
0.0013458660291262234,
0.0061404479452557125,
0.009066306712362032,
0.00214065632883372,
0.006945759029331559,
0.5024638864146931,
0.0201707775469281,
0.0019104552857889328,
0.09093007705666324,
0.005845016191755012,
0.0390191... | [
"C2H4ClN2",
"C7HF2N2",
"C7H2F3N2",
"C8H2F3N2",
"C8H3F3N2",
"C8H3ClN2S",
"C8H2F3N2S",
"C8H3F3N2S",
"C8H3ClF3N2",
"C9H3F3N2S",
"C8H2ClF2N2S",
"C9HF2N4S",
"C8H2ClF3NS",
"C10HF2N4S",
"C8H3ClF3N2S",
"C9H3ClF3N2S",
"C9H3ClF4N2S",
"C10H3ClF3N3S",
"C11H3ClF3N4S",
"C10H3ClF6N2S",
"C11... | Orbitrap | casmi_2016 |
casmi2016_Challenge-065 | 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 | 489.2177 | [M-H]- | Orbitrap | null | test | false | [
109.0522,
124.0763,
169.0202,
182.0281,
210.0234,
225.034,
350.1181,
364.1339,
376.0973,
489.2179
] | [
0.001767956568611435,
0.028863222211327227,
0.007041092773946939,
0.006207986686900682,
0.0047883010273757284,
1,
0.08031839076613015,
0.14230860096902087,
0.03398577599111931,
0.4103149187014568
] | [
"C4H6N4",
"C7H11NO",
"C7H8NO2S",
"C8H9NO2S",
"C9H9NO3S",
"C9H10N2O3S",
"C16H21N3O4S",
"C17H23N3O4S",
"C17H19N3O5S",
"C24H34N4O5S"
] | Orbitrap | casmi_2016 |
casmi2016_Challenge-066 | CASMI2016 | casmi_2016 | OC(=O)C1=C(C=CC(OC2=C(Cl)C=C(Cl)C=C2)=C1)[N+]([O-])=O | IUSYSZLVZMUVDO-UHFFFAOYSA-N | C13H7Cl2NO5 | null | null | 325.9629 | [M-H]- | Orbitrap | null | test | false | [
79.0172,
81.0328,
95.0126,
97.028,
107.0128,
109.0284,
122.0004,
123.0082,
124.9795,
125.0239,
137.0117,
156.0214,
160.9566,
164.003,
188.003,
250.967,
251.9749,
281.973,
325.9621
] | [
0.016371688175319574,
0.004586618726129228,
0.03223282892319517,
0.008248892004880886,
0.017724705859020837,
0.007021032141975601,
0.028987033703366315,
0.014633682890818695,
0.0078972708894969,
0.0073029722436402,
0.2364266075342864,
0.0059088159614546065,
0.30698399400314474,
0.013082342... | [
"C5H4O",
"C5H6O",
"C5H4O2",
"C5H6O2",
"C6H4O2",
"C6H6O2",
"C6H3O3",
"C6H4O3",
"C6H3ClO",
"C6H6O3",
"C6H4NO3",
"C10H5O2",
"C6H4Cl2O",
"C9H6ClO",
"C11H6ClO",
"C12H6Cl2O2",
"C12H7Cl2O2",
"C12H7Cl2NO3",
"C13H7Cl2NO5"
] | Orbitrap | casmi_2016 |
casmi2016_Challenge-067 | CASMI2016 | casmi_2016 | OC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F | PXUULQAPEKKVAH-UHFFFAOYSA-N | C6HF11O2 | null | null | 312.9728 | [M-H]- | Orbitrap | null | test | false | [
268.9831,
312.9727
] | [
1,
0.01769462586850925
] | [
"C5HF11",
"C6HF11O2"
] | Orbitrap | casmi_2016 |
casmi2016_Challenge-068 | CASMI2016 | casmi_2016 | Oc1c(Cl)c(Cl)c(C#N)c(Cl)c1C#N | MDQKYGOECVSPIW-UHFFFAOYSA-N | C8HCl3N2O | null | null | 244.9082 | [M-H]- | Orbitrap | null | test | false | [
146.9756,
150.9705,
174.9704,
181.9444,
209.9394,
244.9081
] | [
0.0028074793338547003,
0.001943980717410823,
0.017019231328182925,
0.0061340913618883495,
0.010894678738894993,
1
] | [
"C7HClN2",
"C6HClN2O",
"C8HClN2O",
"C7HCl2N2",
"C8HCl2N2O",
"C8HCl3N2O"
] | Orbitrap | casmi_2016 |
casmi2016_Challenge-069 | CASMI2016 | casmi_2016 | ClC1=CC=C(NC(=O)NC2=CC=C(Cl)C(Cl)=C2)C=C1 | ICUTUKXCWQYESQ-UHFFFAOYSA-N | C13H9Cl3N2O | null | null | 312.9708 | [M-H]- | Orbitrap | null | test | false | [
123.9953,
126.0111,
159.9725,
312.9706
] | [
0.014301540666866704,
0.09948417568575904,
1,
0.03060637387456783
] | [
"C9HO",
"C9H3O",
"C6H5Cl2N",
"C13H9Cl3N2O"
] | Orbitrap | casmi_2016 |
casmi2016_Challenge-070 | CASMI2016 | casmi_2016 | OC1=CC=C2C=CC=CC2=C1N=NC1=CC=C(C=C1)S(O)(=O)=O | RDUJRVXKAIVTDH-UHFFFAOYSA-N | C16H12N2O4S | null | null | 327.0445 | [M-H]- | Orbitrap | null | test | false | [
93.0331,
95.0124,
106.0286,
107.0365,
155.9886,
156.9965,
157.0532,
158.9757,
169.9916,
170.9995,
171.9835,
219.0815,
235.0761,
247.0876,
263.0828,
327.0444
] | [
0.11250314409818277,
0.026500225148619765,
0.0029279946273058173,
0.075534475545392,
0.1679561389977392,
0.007421097276785416,
0.004315341496904749,
0.01727737855322743,
0.017107494166171414,
0.6938939842339931,
0.007720995872680596,
0.009078823374053215,
0.0024130814784255393,
0.015144937... | [
"C6H6O",
"C5H4O2",
"C6H5NO",
"C6H6NO",
"C6H5O3S",
"C6H6O3S",
"C10H8NO",
"C5H4O4S",
"C6H5NO3S",
"C6H6NO3S",
"C6H5O4S",
"C16H12O",
"C16H12O2",
"C16H12N2O",
"C16H12N2O2",
"C16H12N2O4S"
] | Orbitrap | casmi_2016 |
casmi2016_Challenge-071 | CASMI2016 | casmi_2016 | CC(C)(c1cc(Br)c(O)c(Br)c1)c1cc(Br)c(O)c(Br)c1 | VEORPZCZECFIRK-UHFFFAOYSA-N | C15H12Br4O2 | null | null | 538.7498 | [M-H]- | Orbitrap | null | test | false | [
288.887,
443.8019,
538.7499
] | [
0.07718524397965397,
0.019337814952936936,
1
] | [
"C9H8Br2O",
"C14H8Br3O2",
"C15H12Br4O2"
] | Orbitrap | casmi_2016 |
casmi2016_Challenge-072 | CASMI2016 | casmi_2016 | NS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F | RRRXPPIDPYTNJG-UHFFFAOYSA-N | C8H2F17NO2S | null | null | 497.9462 | [M-H]- | Orbitrap | null | test | false | [
118.992,
168.9892,
218.9863,
477.9399,
497.9466
] | [
0.00650798590500146,
0.013720930484997574,
0.004849808740913095,
0.006205827358896168,
1
] | [
"C2HF5",
"C3HF7",
"C4HF9",
"C8HF16NO2S",
"C8H2F17NO2S"
] | Orbitrap | casmi_2016 |
casmi2016_Challenge-073 | CASMI2016 | casmi_2016 | OC1=C(Br)C(Br)=C(Br)C(Br)=C1Br | SVHOVVJFOWGYJO-UHFFFAOYSA-N | C6HBr5O | null | null | 482.5871 | [M-H]- | Orbitrap | null | test | false | [
482.5871
] | [
1
] | [
"C6HBr5O"
] | Orbitrap | casmi_2016 |
casmi2016_Challenge-074 | 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 | 487.029 | [M-H]- | Orbitrap | null | test | false | [
95.0124,
104.0131,
124.02,
136.0402,
150.0236,
156.0267,
178.9881,
194.9831,
222.9778,
238.0485,
241.9998,
248.0332,
249.0184,
256.015,
268.0392,
269.0368,
283.0019,
284.0095,
289.043,
304.0158,
327.0161,
329.011,
367.0502,
396.042,
411.04,
444.0217,
447.0166,
4... | [
0.03842144936493923,
0.2535656649784858,
0.06936266951000866,
0.011178027104503718,
0.14180783462110821,
1,
0.2609435219184608,
0.40587830607430947,
0.01461615417479073,
0.039475093080766605,
0.012194269674231744,
0.04636438419226669,
0.013989310966165642,
0.023579605988543282,
0.0094859... | [
"C3H3F3",
"C6H3NO",
"C6H4FNO",
"C7H7NO2",
"C7H4FN2O",
"C7H5F2NO",
"C7H4ClF3",
"C7H4ClF3O",
"C8H4ClF3O2",
"C12H8F3NO",
"C11H3F4O2",
"C10H9ClF3N2",
"C7H9ClF4NO2",
"C12H5F4O2",
"C13H7F4NO",
"C14H7FN2O3",
"C13H6ClF3NO",
"C13H7ClF3NO",
"C14H8F2N2O3",
"C13H8ClF4NO",
"C11H9ClF4N2O3"... | Orbitrap | casmi_2016 |
casmi2016_Challenge-075 | CASMI2016 | casmi_2016 | OC1=C(CC2=C(Cl)C(Cl)=CC(Cl)=C2O)C(Cl)=C(Cl)C=C1Cl | ACGUYXCXAPNIKK-UHFFFAOYSA-N | C13H6Cl6O2 | null | null | 402.8426 | [M-H]- | Orbitrap | null | test | false | [
132.9615,
158.941,
194.9176,
266.9179,
302.8943,
330.8891,
366.8657,
402.8425
] | [
0.0023347938090642075,
0.12494972301366684,
0.9964059669910368,
0.003809896156806591,
0.0683144338155552,
0.006848599920945547,
0.27582308312881787,
1
] | [
"C5H4Cl2",
"C6H2Cl2O",
"C6H3Cl3O",
"C12H3Cl3O",
"C12H4Cl4O",
"C13H4Cl4O2",
"C13H5Cl5O2",
"C13H6Cl6O2"
] | Orbitrap | casmi_2016 |
casmi2016_Challenge-076 | CASMI2016 | casmi_2016 | Oc1c(Cl)cc(Cl)cc1C(=O)Nc1ccc(Cl)c(Cl)c1 | SJQBHPJLLIJASD-UHFFFAOYSA-N | C13H7Cl4NO2 | null | null | 347.9158 | [M-H]- | Orbitrap | null | test | false | [
123.9955,
124.9795,
158.941,
159.9727,
160.9567,
185.9519,
329.9054,
347.9157
] | [
0.0015055348969224326,
0.12526833762979814,
0.005042103740288266,
0.054220556241144864,
0.2965612355241768,
0.007620600745515024,
0.001073730577158533,
1
] | [
"C9HO",
"C6H3ClO",
"C6H2Cl2O",
"C6H5Cl2N",
"C6H4Cl2O",
"C7H3Cl2NO",
"C13H5Cl4NO",
"C13H7Cl4NO2"
] | Orbitrap | casmi_2016 |
casmi2016_Challenge-077 | CASMI2016 | casmi_2016 | OC1=C(Cl)C(Cl)=C(Cl)C(Cl)=C1C(=O)NC1=CC=CC=C1 | BDOBMVIEWHZYDL-UHFFFAOYSA-N | C13H7Cl4NO2 | null | null | 347.9158 | [M-H]- | Orbitrap | null | test | false | [
123.9953,
124.9795,
158.9409,
159.9726,
160.9566,
185.9518,
347.9156
] | [
0.0018925953680019206,
0.11825722110072544,
0.004698046798156399,
0.05673402352104722,
0.3037442205587836,
0.006652824966472786,
1
] | [
"C9HO",
"C6H3ClO",
"C6H2Cl2O",
"C6H5Cl2N",
"C6H4Cl2O",
"C7H3Cl2NO",
"C13H7Cl4NO2"
] | Orbitrap | casmi_2016 |
casmi2016_Challenge-078 | CASMI2016 | casmi_2016 | [H]C([H])(C([H])([H])S(O)(=O)=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F | VIONGDJUYAYOPU-UHFFFAOYSA-N | C8H5F13O3S | null | null | 426.9679 | [M-H]- | Orbitrap | null | test | false | [
406.9618,
426.968
] | [
0.2882840861117659,
1
] | [
"C8H4F12O3S",
"C8H5F13O3S"
] | Orbitrap | casmi_2016 |
casmi2016_Challenge-079 | CASMI2016 | casmi_2016 | CC[C@]1(CC[C@@H](O1)[C@@]1(C)CC[C@]2(C[C@H](O)[C@@H](C)[C@H](O2)[C@H](C)[C@H](OC)[C@@H](C)C(O)=O)O1)[C@H]1O[C@@H](C[C@H]1C)[C@H]1O[C@@](O)(CO)[C@H](C)C[C@@H]1C | GAOZTHIDHYLHMS-GDMSFIFLSA-N | C36H62O11 | null | null | 669.4219 | [M-H]- | Orbitrap | null | test | false | [
135.0817,
137.097,
153.0922,
318.0174,
507.1531,
637.3938,
669.4219
] | [
0.007795001299522474,
0.04944818784500382,
0.0186270060165951,
0.008081478119532793,
0.008384053501534212,
0.052836256289106896,
1
] | [
"C9H12O",
"C9H14O",
"C9H14O2",
"C18H7O6",
"C35H24O4",
"C35H58O10",
"C36H62O11"
] | Orbitrap | casmi_2016 |
casmi2016_Challenge-080 | CASMI2016 | casmi_2016 | OC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F | PCIUEQPBYFRTEM-UHFFFAOYSA-N | C10HF19O2 | null | null | 512.96 | [M-H]- | Orbitrap | null | test | false | [
168.9894,
196.9842,
218.9862,
268.9831,
318.9795,
468.9701
] | [
0.23921464704075296,
0.008505557413678947,
0.3656183752720526,
0.3110868460436615,
0.0485018905975225,
1
] | [
"C3HF7",
"C4HF7O",
"C4HF9",
"C5HF11",
"C6HF13",
"C9HF19"
] | Orbitrap | casmi_2016 |
casmi2016_Challenge-081 | CASMI2016 | casmi_2016 | CCCCCCCCCCCCC1=CC=C(C=C1)S(O)(=O)=O | KWXICGTUELOLSQ-UHFFFAOYSA-N | C18H30O3S | null | null | 325.1843 | [M-H]- | Orbitrap | null | test | false | [
170.0042,
183.0121,
184.0199,
197.0277,
255.1376,
261.2236,
325.1842
] | [
0.009311855749426428,
0.2192221653736581,
0.028172645060081554,
0.023079585924403873,
0.00552440057861613,
0.0042584111581373,
1
] | [
"C7H7O3S",
"C8H8O3S",
"C8H9O3S",
"C9H10O3S",
"C17H20O2",
"C18H30O",
"C18H30O3S"
] | Orbitrap | casmi_2016 |
casmi2016_Challenge-082 | CASMI2016 | casmi_2016 | NC1=NC(NC2CC2)=NC(N)=N1 | LVQDKIWDGQRHTE-UHFFFAOYSA-N | C6H10N6 | null | null | 167.104 | [M+H]+ | Orbitrap | null | test | false | [
56.0496,
58.0653,
60.0557,
68.0244,
70.04,
81.0447,
83.0604,
85.0508,
100.0869,
108.0556,
110.0461,
112.0617,
125.0821,
127.0727,
139.0725,
140.093,
150.0775,
167.1039
] | [
0.004306155568168658,
0.01298269792249197,
0.0926926785584896,
0.009990907689739974,
0.0021699048768736187,
0.0022217200721114396,
0.0421429770771829,
0.15721972901853754,
0.004094747404043913,
0.031441845501519454,
0.005953270506768034,
0.0027879593163966823,
0.08387261894145312,
0.003941... | [
"C3H5N",
"C3H7N",
"CH5N3",
"C2HN3",
"C2H3N3",
"C4H4N2",
"C4H6N2",
"C2H4N4",
"C4H9N3",
"C5H5N3",
"C3H3N5",
"C3H5N5",
"C5H8N4",
"C3H6N6",
"C4H6N6",
"C5H9N5",
"C6H7N5",
"C6H10N6"
] | Orbitrap | casmi_2016 |
casmi2016_Challenge-083 | CASMI2016 | casmi_2016 | CN(C)C1=CC=NC=C1 | VHYFNPMBLIVWCW-UHFFFAOYSA-N | C7H10N2 | null | null | 123.0917 | [M+H]+ | Orbitrap | null | test | false | [
79.0414,
80.0494,
107.0602,
108.0681,
123.0914
] | [
0.0023723605496984764,
0.005760261322276157,
0.0063055690565251765,
0.010017226061137545,
1
] | [
"C5H4N",
"C5H5N",
"C6H6N2",
"C6H7N2",
"C7H10N2"
] | Orbitrap | casmi_2016 |
casmi2016_Challenge-084 | CASMI2016 | casmi_2016 | CN1CC(=O)N=C1N | DDRJAANPRJIHGJ-UHFFFAOYSA-N | C4H7N3O | null | null | 114.0662 | [M+H]+ | Orbitrap | null | test | false | [
57.0575,
58.0653,
70.0653,
72.0445,
86.0713,
114.0662
] | [
0.0023613472519679254,
0.0700555386224804,
0.0022024010080261597,
0.011423141772573928,
0.07120729921885742,
1
] | [
"C3H6N",
"C3H7N",
"C4H7N",
"C3H5NO",
"C3H7N3",
"C4H7N3O"
] | Orbitrap | casmi_2016 |
casmi2016_Challenge-085 | CASMI2016 | casmi_2016 | N1C=NC2=CC=CC=C12 | HYZJCKYKOHLVJF-UHFFFAOYSA-N | C7H6N2 | null | null | 119.0604 | [M+H]+ | Orbitrap | null | test | false | [
65.0386,
92.0494,
119.0603
] | [
0.001206517207184873,
0.003800894855867966,
1
] | [
"C5H4",
"C6H5N",
"C7H6N2"
] | Orbitrap | casmi_2016 |
casmi2016_Challenge-086 | CASMI2016 | casmi_2016 | NC1CCCCC1 | PAFZNILMFXTMIY-UHFFFAOYSA-N | C6H13N | null | null | 100.1121 | [M+H]+ | Orbitrap | null | test | false | [
53.0388,
55.0544,
83.0855,
100.1121
] | [
0.008363068201706044,
0.25357698972711,
1,
0.32963259081291596
] | [
"C4H4",
"C4H6",
"C6H10",
"C6H13N"
] | Orbitrap | casmi_2016 |
casmi2016_Challenge-087 | CASMI2016 | casmi_2016 | NC(=O)C1=C(C=CC=C1)[N+]([O-])=O | KLGQWSOYKYFBTR-UHFFFAOYSA-N | C7H6N2O3 | null | null | 167.0451 | [M+H]+ | Orbitrap | null | test | false | [
50.0153,
51.0232,
52.0184,
76.031,
78.0338,
81.0335,
92.0257,
96.0444,
120.0205,
150.0186
] | [
0.02359495815114525,
0.08352960626238815,
0.0018571570722688596,
0.0016180450760936303,
0.12942427939265808,
0.0013351235408434056,
0.00530250036366102,
0.00293833138919786,
0.0016839260552854113,
1
] | [
"C4H",
"C4H2",
"C3HN",
"C6H3",
"C5H3N",
"C5H4O",
"C6H3O",
"C5H5NO",
"C7H3O2",
"C7H3NO3"
] | Orbitrap | casmi_2016 |
casmi2016_Challenge-088 | CASMI2016 | casmi_2016 | COC(=O)NC1=NC2=CC=CC=C2N1 | TWFZGCMQGLPBSX-UHFFFAOYSA-N | C9H9N3O2 | null | null | 192.0768 | [M+H]+ | Orbitrap | null | test | false | [
92.0496,
132.0556,
133.0633,
135.0554,
160.0505,
192.0767
] | [
0.0010207211047542528,
0.006919341785810628,
0.0035892004257887735,
0.0014253840051223535,
1,
0.4385865591694548
] | [
"C6H5N",
"C7H5N3",
"C7H6N3",
"C7H6N2O",
"C8H5N3O",
"C9H9N3O2"
] | Orbitrap | casmi_2016 |
casmi2016_Challenge-089 | CASMI2016 | casmi_2016 | COC(=O)C1=CN=CC=N1 | TWIIRMSFZNYMQE-UHFFFAOYSA-N | C6H6N2O2 | null | null | 139.0502 | [M+H]+ | Orbitrap | null | test | false | [
52.0183,
67.0542,
69.0335,
69.0447,
79.029,
81.0334,
81.0446,
83.0491,
95.0491,
97.0395,
99.0438,
107.0239,
111.044,
111.0552,
121.0397,
125.0344,
139.05
] | [
0.012633610414785768,
0.0014145278750173228,
0.005479298022053355,
0.001275987148799874,
0.0949568449122876,
0.007366838540808218,
0.01409940942864148,
0.0031655571928426228,
0.0034924030153415716,
1,
0.0020766963756368405,
0.06226988463276253,
0.0015907685709763944,
0.005981851533870112,
... | [
"C3HN",
"C5H6",
"C4H4O",
"C3H4N2",
"C4H2N2",
"C5H4O",
"C4H4N2",
"C5H6O",
"C6H6O",
"C4H4N2O",
"C5H6O2",
"C5H2N2O",
"C6H6O2",
"C5H6N2O",
"C6H4N2O",
"C5H4N2O2",
"C6H6N2O2"
] | Orbitrap | casmi_2016 |
casmi2016_Challenge-090 | CASMI2016 | casmi_2016 | SC1=NC2=CC=CC=C2N1 | YHMYGUUIMTVXNW-UHFFFAOYSA-N | C7H6N2S | null | null | 151.0324 | [M+H]+ | Orbitrap | null | test | false | [
65.0385,
92.0494,
93.0573,
118.0525,
119.0604,
150.0244,
151.0324
] | [
0.00127660832587643,
0.004919361624066624,
0.0497158928820336,
0.018353304473492062,
0.009803145874364356,
0.0011749858986886683,
1
] | [
"C5H4",
"C6H5N",
"C6H6N",
"C7H5N2",
"C7H6N2",
"C7H5N2S",
"C7H6N2S"
] | Orbitrap | casmi_2016 |
casmi2016_Challenge-091 | CASMI2016 | casmi_2016 | CC(=O)NC1=CC=C(O)C(=C1)C(O)=O | GEFDRROBUCULOD-UHFFFAOYSA-N | C9H9NO4 | null | null | 196.0604 | [M+H]+ | Orbitrap | null | test | false | [
65.0386,
73.0284,
80.0494,
81.0335,
92.0495,
93.0335,
108.0443,
109.0283,
110.06,
122.0599,
134.0599,
136.0392,
137.0232,
150.055,
152.0705,
154.0498,
178.0498,
196.0604
] | [
0.002486155272598123,
0.005707733363544392,
0.019915574152527055,
0.004886784964610043,
0.004550844939882639,
0.0016817147209350195,
0.17795010221711174,
0.003050337320616405,
0.03927609119773853,
0.00471606561946319,
0.00433843528123956,
0.681247334361884,
0.002703708079637268,
0.01124671... | [
"C5H4",
"C3H4O2",
"C5H5N",
"C5H4O",
"C6H5N",
"C6H4O",
"C6H5NO",
"C6H4O2",
"C6H7NO",
"C7H7NO",
"C8H7NO",
"C7H5NO2",
"C7H4O3",
"C8H7NO2",
"C8H9NO2",
"C7H7NO3",
"C9H7NO3",
"C9H9NO4"
] | Orbitrap | casmi_2016 |
casmi2016_Challenge-092 | CASMI2016 | casmi_2016 | CC(=O)NC1=C(C)C=CC=C1 | BPEXTIMJLDWDTL-UHFFFAOYSA-N | C9H11NO | null | null | 150.0913 | [M+H]+ | Orbitrap | null | test | false | [
65.0388,
91.0541,
93.0573,
106.0651,
108.0807,
109.0648,
132.0807,
150.0913
] | [
0.0010022784731891978,
0.009224480980547397,
0.05489900243674959,
0.0010185522635407002,
1,
0.02004169950312841,
0.009260044707381941,
0.7655451544443569
] | [
"C5H4",
"C7H6",
"C6H6N",
"C7H7N",
"C7H9N",
"C7H8O",
"C9H9N",
"C9H11NO"
] | Orbitrap | casmi_2016 |
casmi2016_Challenge-093 | CASMI2016 | casmi_2016 | CCNC1=NC(=O)N=C(NC(C)(C)C)N1 | OYTCZOJKXCTBHG-UHFFFAOYSA-N | C9H17N5O | null | null | 212.1506 | [M+H]+ | Orbitrap | null | test | false | [
56.0496,
57.0701,
65.0387,
67.0543,
69.0084,
70.0288,
71.0605,
85.0396,
86.0349,
90.0338,
92.0495,
93.0572,
97.0396,
99.0553,
106.0651,
107.0604,
110.0599,
114.0105,
114.0662,
126.0105,
127.0183,
128.0261,
133.076,
144.0209,
156.088,
176.0818
] | [
0.007653051219520742,
0.0016204243413383073,
0.003650222495979817,
0.0014375262410746793,
0.001989182507247588,
0.004798436112102989,
0.005874352794719657,
0.0069841093260117676,
0.012095820344366409,
0.003965570218785788,
0.011061128851421778,
0.009296369745139747,
0.005053940577121339,
0... | [
"C3H5N",
"C4H8",
"C5H4",
"C5H6",
"C2N2O",
"C3H3NO",
"C3H6N2",
"C3H4N2O",
"C2H3N3O",
"C6H3N",
"C6H5N",
"C6H6N",
"C4H4N2O",
"C4H6N2O",
"C7H7N",
"C6H6N2",
"C6H7NO",
"C8HO",
"C4H7N3O",
"C9HO",
"C9H2O",
"C9H3O",
"C8H8N2",
"C7HN3O",
"C5H9N5O",
"C9H9N3O"
] | Orbitrap | casmi_2016 |
casmi2016_Challenge-094 | CASMI2016 | casmi_2016 | NC1=C(Br)C=C(Br)C=C1CNC1CCC(O)CC1 | JBDGDEWWOUBZPM-UHFFFAOYSA-N | C13H18Br2N2O | null | null | 376.9859 | [M+H]+ | Orbitrap | null | test | false | [
81.0699,
98.0601,
104.0496,
116.1071,
182.968,
261.8863,
376.9863
] | [
0.029032556517058265,
0.04831219089812852,
0.011797886110624161,
0.07785781446716282,
0.04609856553712233,
1,
0.22827344747415187
] | [
"C6H8",
"C5H7NO",
"C7H5N",
"C6H13NO",
"C7H5BrN",
"C7H5Br2N",
"C13H18Br2N2O"
] | Orbitrap | casmi_2016 |
casmi2016_Challenge-095 | CASMI2016 | casmi_2016 | N1N=NN=C1C1=CC=CC=C1 | MARUHZGHZWCEQU-UHFFFAOYSA-N | C7H6N4 | null | null | 147.0665 | [M+H]+ | Orbitrap | null | test | false | [
65.0386,
66.0464,
77.0384,
90.0464,
91.0542,
92.0492,
95.0489,
104.0494,
119.0603,
147.0664
] | [
0.0013557162237710274,
0.0016866689036573073,
0.0033206698294523415,
0.002382215363842407,
0.00883821275419567,
0.0010717288485623693,
0.0019304249436578045,
1,
0.018198829180467294,
0.14803560336617982
] | [
"C5H4",
"C5H5",
"C6H4",
"C7H5",
"C7H6",
"C6H5N",
"C4H4N3",
"C7H5N",
"C7H6N2",
"C7H6N4"
] | Orbitrap | casmi_2016 |
casmi2016_Challenge-096 | CASMI2016 | casmi_2016 | C[C@H](CS)C(=O)N1CCC[C@H]1C(O)=O | FAKRSMQSSFJEIM-RQJHMYQMSA-N | C9H15NO3S | null | null | 218.0845 | [M+H]+ | Orbitrap | null | test | false | [
70.0652,
75.0263,
95.0855,
97.0647,
103.0212,
109.1011,
114.0549,
116.0706,
137.0957,
155.1065,
172.079,
184.0969,
200.0739,
218.0845
] | [
0.9357248735868148,
0.5317859958935445,
0.0030090926072824813,
0.002065498271778929,
0.011381044884416979,
0.001082942731271552,
0.002584196538715286,
1,
0.0011338576209237116,
0.0025745227096813754,
0.2492367009459647,
0.004075702973395612,
0.040600800223663455,
0.39103328261078885
] | [
"C4H7N",
"C3H6S",
"C7H10",
"C6H8O",
"C4H6OS",
"C8H12",
"C5H7NO2",
"C5H9NO2",
"C9H12O",
"C9H14O2",
"C8H13NOS",
"C9H13NO3",
"C9H13NO2S",
"C9H15NO3S"
] | Orbitrap | casmi_2016 |
casmi2016_Challenge-097 | CASMI2016 | casmi_2016 | Cn1c2cc(cnc2[nH]c1=N)-c1ccccc1 | UQVKZNNCIHJZLS-UHFFFAOYSA-N | C13H12N4 | null | null | 225.1135 | [M+H]+ | Orbitrap | null | test | false | [
140.0492,
157.0761,
167.0606,
181.0757,
183.0918,
184.0869,
208.0871,
210.0901,
225.1135
] | [
0.0011046168078386366,
0.002787505066102714,
0.002084088441120255,
0.0012102277653446621,
0.002490483481375334,
0.0020858714453429877,
0.0041634494539820365,
0.04333953648687055,
1
] | [
"C10H5N",
"C10H8N2",
"C11H6N2",
"C12H8N2",
"C12H10N2",
"C11H9N3",
"C13H9N3",
"C12H9N4",
"C13H12N4"
] | Orbitrap | casmi_2016 |
casmi2016_Challenge-098 | CASMI2016 | casmi_2016 | Clc1ccc2c(CCc3cccnc3C2=C2CCNCC2)c1 | JAUOIFJMECXRGI-UHFFFAOYSA-N | C19H19ClN2 | null | null | 311.131 | [M+H]+ | Orbitrap | null | test | false | [
80.0494,
82.0651,
93.0572,
214.0415,
218.0966,
219.1039,
228.0573,
229.0652,
230.0732,
230.096,
231.1042,
232.112,
233.1197,
243.1042,
244.1121,
245.12,
246.1277,
247.1355,
252.0572,
253.0652,
256.1127,
257.1199,
258.1278,
259.1355,
264.0578,
266.073,
267.0809,
... | [
0.00213961758341211,
0.004436358429522799,
0.002792330435872246,
0.0023573741622619432,
0.0024549331772617555,
0.0010709421160150104,
0.006077065606011696,
0.0030192802584180574,
0.0023694244634598735,
0.0036171018470597376,
0.012244983405599133,
0.00474743127435716,
0.0030511623381562596,
... | [
"C5H5N",
"C5H7N",
"C6H6N",
"C13H8ClN",
"C16H11N",
"C16H12N",
"C14H10ClN",
"C14H11ClN",
"C14H12ClN",
"C17H11N",
"C17H12N",
"C17H13N",
"C17H14N",
"C18H12N",
"C18H13N",
"C18H14N",
"C18H15N",
"C18H16N",
"C16H10ClN",
"C16H11ClN",
"C19H13N",
"C19H14N",
"C19H15N",
"C19H16N",
... | Orbitrap | casmi_2016 |
casmi2016_Challenge-099 | CASMI2016 | casmi_2016 | CN1C2=C(C3=C1C=CC=C3)C(=O)C(CN1C=CN=C1C)CC2 | FELGMEQIXOGIFQ-UHFFFAOYSA-N | C18H19N3O | null | null | 294.1601 | [M+H]+ | Orbitrap | null | test | false | [
83.0604,
143.0729,
143.0856,
154.065,
155.0731,
167.073,
168.0808,
169.0886,
170.0964,
171.0676,
182.0965,
183.1041,
184.1121,
212.1069,
294.16
] | [
0.007394461566779271,
0.0020303184015851646,
0.0036827636975521293,
0.001297147585775919,
0.0018566691529588114,
0.00800738975047617,
0.0032883006519876844,
0.0214776438997154,
0.5446858144023702,
0.006221655892605169,
0.027322555347739523,
0.001373909584406854,
0.3698726458609905,
0.15812... | [
"C4H6N2",
"C10H8N",
"C11H10",
"C11H7N",
"C11H8N",
"C12H8N",
"C12H9N",
"C12H10N",
"C12H11N",
"C11H8NO",
"C13H11N",
"C13H12N",
"C13H13N",
"C14H13NO",
"C18H19N3O"
] | Orbitrap | casmi_2016 |
casmi2016_Challenge-100 | CASMI2016 | casmi_2016 | CC1CCN(CCCC(=O)C2=CC=C(F)C=C2)CC1 | DKMFBWQBDIGMHM-UHFFFAOYSA-N | C16H22FNO | null | null | 264.1758 | [M+H]+ | Orbitrap | null | test | false | [
95.0289,
100.1121,
123.0241,
165.0711,
246.1658,
264.1759
] | [
0.003379276110502581,
0.02637848424254151,
0.5396532915381408,
1,
0.0023067071383029904,
0.7218880888745779
] | [
"C6H3F",
"C6H13N",
"C7H3FO",
"C10H9FO",
"C16H20FN",
"C16H22FNO"
] | Orbitrap | casmi_2016 |
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