ingest_lib stringclasses 11
values | normalized_smiles stringlengths 2 442 | inchikey stringlengths 27 27 | inchikey14 stringlengths 14 14 | molecular_formula stringlengths 3 17 | ionization_mode stringclasses 2
values | instrument_type stringclasses 82
values | adduct stringclasses 121
values | adduct_orig stringclasses 123
values | precursor_mz float64 2 2.43M | precursor_error_ppm float64 -21.06 470M ⌀ | ms2_mzs listlengths 1 73.3k | ms2_normalized_intensities listlengths 1 73.3k | num_peaks int64 1 73.3k | base_peak_intensity float64 1 8.93B ⌀ | collision_energy_ev listlengths 1 6 ⌀ | collision_energy_orig stringlengths 1 57 ⌀ | collision_energy_orig_units stringclasses 4
values |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
drug_plus | O=C1NC(=O)c2cc(Nc3ccccc3)c(Nc3ccccc3)cc21 | AAALVYBICLMAMA-UHFFFAOYSA-N | AAALVYBICLMAMA | C20H15N3O2 | positive | null | [M+H]+ | [M+H]+ | 330.1237 | 1.671398 | [
92.0495,
93.0573,
94.0607,
116.107,
123.1168,
124.1203,
133.0761,
142.0777,
142.1226,
166.0655,
167.0734,
168.0808,
169.0838,
169.0886,
170.092,
176.0457,
181.076,
184.0758,
185.0709,
188.0452,
192.0683,
193.076,
194.06,
201.0533,
209.071,
212.0698,
219.0554,
22... | [
0.0171037726229424,
0.328091214993177,
0.0107218611515595,
0.0260808387356118,
0.00689810236918518,
0.000731897656782594,
0.00296068467031701,
0.00198119486676545,
0.000714763563882375,
0.00193528596136104,
0.00267409776771851,
0.0400310632330954,
0.00153947494653074,
0.0452608905384016,
... | 52 | null | null | null | unknown |
drug_plus | C#Cc1cccc(Nc2ncnc3cc(OCCOC)c(OCCOC)cc23)c1 | AAKJLRGGTJKAMG-UHFFFAOYSA-N | AAKJLRGGTJKAMG | C22H23N3O4 | positive | null | [M+K]+ | [M+K]+ | 432.132 | 1.302193 | [
82.1451,
89.0599,
158.9638,
248.0836,
250.0985,
251.1026,
276.0778,
277.0857,
278.0937,
280.0999,
290.0934,
291.1,
292.1096,
293.1147,
298.0576,
303.1002,
304.1097,
306.1138,
318.1266,
325.082,
326.0902,
338.1387,
350.1261,
350.1506,
357.1082,
359.1143,
362.1499,
... | [
0.00144055962319783,
0.959302375462881,
0.5,
0.000515701917270155,
0.0376652132213415,
0.0024956215528578,
0.0114570281771694,
0.0423268471416211,
1,
0.00545938583506271,
0.0117478031822994,
0.00150797331186078,
0.0175281965201023,
0.0031967554932153,
0.01796325351599,
0.00113683273454... | 28 | null | null | null | unknown |
drug_plus | CC1(C)CCC(C)(C)c2cc(C(O)C(O)=Nc3ccc(C(=O)O)cc3F)ccc21 | AANFHDFOMFRLLR-UHFFFAOYSA-N | AANFHDFOMFRLLR | C23H26FNO4 | positive | null | [M+Na]+ | [M+Na]+ | 422.1738 | 1.316437 | [
91.0539,
111.117,
131.0856,
150.035,
171.0803,
187.148,
188.1531,
194.0247,
194.034,
194.034,
268.1123,
268.1123,
270.0933,
272.072,
273.0753,
282.1288,
282.1288,
284.0716,
284.0716,
284.1082,
284.1082,
298.0871,
298.0871,
299.0905,
308.1077,
308.1077,
312.1027,
... | [
0.00262159533923045,
0.0184752871374318,
0.00470403847262502,
0.00290264206747667,
0.00415629437299262,
0.00416269460783017,
0.00266644087369943,
0.0508698097578002,
0.00431464019455703,
0.00431464019455703,
0.00381198446340142,
0.00381198446340142,
0.00558749894728176,
0.0192890452276108,... | 41 | null | null | null | unknown |
drug_plus | CN1C(=O)CN=C(c2ccccc2)c2cc(Cl)ccc21 | AAOVKJBEBIDNHE-UHFFFAOYSA-N | AAOVKJBEBIDNHE | C16H13ClN2O | positive | null | [M+H]+ | [M+H]+ | 285.0789 | 1.984579 | [
58.0287,
65.0386,
77.0386,
89.0386,
90.0464,
91.0544,
98.9994,
104.0495,
105.0338,
105.0447,
106.065,
113.0153,
114.0104,
116.0493,
117.0571,
118.065,
119.0728,
122.9992,
124.0061,
125.0151,
126.0218,
127.0119,
127.031,
131.0603,
137.0016,
138.0102,
138.9945,
13... | [
0.00908241772391234,
0.00183110584152731,
0.0057677350511308,
0.0125157554855093,
0.00592105371122184,
0.145211850347098,
0.0019386750828167,
0.0233217990967765,
0.0814344081273314,
0.00152176560755073,
0.000186271109613754,
0.0018970582866514,
0.00216918437057006,
0.0428503688944792,
0.... | 166 | null | null | null | unknown |
drug_plus | NC(=O)C1=CN(C2OC(COP(=O)(O)OP(=O)(O)OCC3OC(n4cnc5c(N)ncnc54)C(OP(=O)(O)O)C3O)C(O)C2O)C=CC1 | ACFIXJIJDZMPPO-UHFFFAOYSA-N | ACFIXJIJDZMPPO | C21H30N7O17P3 | positive | null | [M+H]+ | [M+H]+ | 746.0984 | 0.708429 | [
53.622,
60.372,
62.949,
74.853,
79.885,
91.298,
103.571,
113.513,
118.299,
122.963,
126.891,
127.014,
135.605,
135.889,
137.201,
146.038,
153.403,
155.121,
157.453,
163.959,
165.554,
166.905,
169.605,
171.201,
171.569,
172.674,
175.585,
175.62,
177.952,
181.... | [
0.2838,
0.11773,
0.15448,
0.11773,
0.26637,
0.12694,
0.26637,
0.2838,
0.16369,
0.2838,
0.14532,
0.14532,
0.15448,
0.9611,
0.33622,
0.24887,
0.13611,
0.3013,
0.12694,
0.2838,
0.17286,
0.15448,
1,
0.11773,
0.15448,
0.3013,
0.10615,
0.12694,
0.11773,
0.3013,
... | 186 | null | null | null | unknown |
drug_plus | N=C(N)NCCN1CCCCCCC1 | ACGDKVXYNVEAGU-UHFFFAOYSA-N | ACGDKVXYNVEAGU | C10H22N4 | positive | null | [M+H]+ | [M+H]+ | 199.1917 | 2.870396 | [
40.8,
41.3,
43,
43.9,
44,
44.2,
55.1,
55.2,
55.3,
56,
56.1,
56.2,
56.9,
57.1,
58.1,
58.6,
61.4,
67,
67.2,
69.1,
69.2,
69.7,
69.8,
70.1,
71.4,
71.9,
72,
72.1,
72.2,
73.8,
74.1,
74.2,
77.7,
78.3,
79,
79.9,
80.2,
80.3,
80.9,
81,
82.5,
82... | [
0.00302105607039357,
0.0206217092667574,
0.0261208317378927,
0.133353719925031,
0.00361795386323932,
0.0556737475829672,
0.0139152071663051,
0.166158083871646,
0.548537466495746,
0.0241684485631485,
0.00166982485995661,
0.0756129339781104,
0.00776842989529775,
0.00824868370670295,
0.1604... | 119 | null | null | null | unknown |
drug_plus | CC(C)(O)C1OC2CCC3(C)C(O)(CCC4Cc5c([nH]c6ccccc56)C43C)C2=CC1=O | ACNHBCIZLNNLRS-UHFFFAOYSA-N | ACNHBCIZLNNLRS | C27H33NO4 | positive | null | [M+K]+ | [M+K]+ | 474.2041 | 1.191539 | [
81.031,
83.0492,
89.0594,
93.07,
95.0492,
95.0856,
97.0648,
107.0855,
118.0652,
120.0806,
121.0648,
121.1012,
123.0804,
130.0649,
132.0808,
133.0856,
133.1012,
135.0804,
137.0599,
139.0754,
143.0856,
144.0442,
144.0808,
145.1011,
146.0601,
146.0963,
147.0804,
14... | [
0.0331707146949091,
0.00300395390399953,
0.038355328315875,
0.00131310525262551,
0.000774152363392789,
0.000786254718157559,
0.000931149737524117,
0.00077012400953167,
0.00132197874901999,
0.000768446152068683,
0.00158204474096711,
0.000932539295512901,
0.000798420321686179,
0.687449992440... | 200 | null | null | null | unknown |
drug_plus | O=C1c2ccccc2-c2n[nH]c3cccc1c23 | ACPOUJIDANTYHO-UHFFFAOYSA-N | ACPOUJIDANTYHO | C14H8N2O | positive | null | [M+H]+ | [M+H]+ | 221.0709 | 2.659412 | [
91.0539,
130.0289,
165.0699,
166.0652,
193.0648,
193.0757,
195.0673,
205.076,
220.0631
] | [
0.016225229021223,
0.0246125323626186,
1,
0.0579838871335509,
0.354804687237586,
0.107732883754494,
0.018965758479344,
0.24474764974219,
0.172799516102292
] | 9 | null | null | null | unknown |
drug_plus | COc1cc2c(cc1OC)CC(=O)N(CCCN(C)CC1Cc3cc(OC)c(OC)cc31)CC2 | ACRHBAYQBXXRTO-UHFFFAOYSA-N | ACRHBAYQBXXRTO | C27H36N2O5 | positive | null | [M+K]+ | [M+K]+ | 507.2256 | 1.042442 | [
84.0806,
91.0542,
115.0541,
117.0697,
121.0646,
133.0643,
145.0646,
146.0725,
147.0783,
148.2358,
149.0596,
149.0962,
151.0753,
152.0787,
159.0806,
162.0673,
177.0909,
178.0943,
179.1067,
200.0808,
201.0998,
202.0959,
206.1175,
208.1329,
214.0845,
220.1326,
222.14... | [
0.000409529070522225,
0.000220889059499584,
0.000150615785291584,
0.000661711557222421,
0.00256883842396662,
0.000113806933357227,
0.000877395052522109,
0.00461128506695825,
0.00104717052386831,
0.00621528316235634,
0.000161385413400046,
0.000665263776014881,
0.00524842955034089,
0.0004631... | 55 | null | null | null | unknown |
drug_plus | COC1=C(OC)C(=O)C(CC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C)=C(C)C1=O | ACTIUHUUMQJHFO-UHFFFAOYSA-N | ACTIUHUUMQJHFO | C59H90O4 | positive | null | [M+NH4]+ | [M+H4N]+ | 863.6912 | 19,714.320943 | [
62.7459,
65.0388,
65.9728,
66.1086,
67.0545,
67.5739,
69.07,
69.2592,
69.3137,
71.0856,
71.7865,
71.8666,
74.2119,
74.4755,
74.5249,
75.7151,
79.0543,
80.0599,
80.264,
81.0701,
82.0733,
82.3641,
83.0524,
83.0862,
83.1241,
85.1012,
86.9916,
88.1003,
89.0597,
... | [
0.00756034299893038,
0.00933570489522407,
0.00851051061540149,
0.00582132765523106,
0.392858100012771,
0.00631513157678255,
0.275161982535774,
0.00531859503108688,
0.00598757679629765,
0.0368598859005383,
0.00802145307292474,
0.00516785326163327,
0.00545689314121493,
0.00603210037323746,
... | 200 | null | null | null | unknown |
drug_plus | COC1C(O)CC(=O)OC(C)CC=CC=CC(OC2CCC(N(C)C)C(C)O2)C(C)CC(CC=O)C1OC1OC(C)C(OC2CC(C)(O)C(O)C(C)O2)C(N(C)C)C1O | ACTOXUHEUCPTEW-UHFFFAOYSA-N | ACTOXUHEUCPTEW | C43H74N2O14 | positive | null | [M+H]+ | [M+H]+ | 843.5213 | 0.628437 | [
59.0493,
59.0693,
61.0292,
67.0549,
69.0337,
69.0706,
70.0654,
71.0494,
71.0736,
72.0447,
72.0809,
73.0523,
73.065,
74.0607,
79.0545,
81.0701,
82.0657,
83.0493,
84.0531,
84.0809,
84.3388,
85.0286,
85.065,
85.0892,
86.0602,
86.0969,
87.0442,
87.0684,
88.0758,
... | [
0.028563948603607,
0.000104963862087788,
0.000140268232896708,
0.00127860941533828,
0.00854719188016147,
0.00256186655036217,
0.014826306128431,
0.00824119684524277,
0.000717064937707256,
0.0042682797775197,
0.0184011788243793,
0.0534008675885026,
0.00944347437604893,
0.000536171605502941,... | 127 | null | null | null | unknown |
drug_plus | CCCCC(=O)N(Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1)C(C(=O)O)C(C)C | ACWBQPMHZXGDFX-UHFFFAOYSA-N | ACWBQPMHZXGDFX | C24H29N5O3 | positive | null | [M+H]+ | [M+H]+ | 436.2343 | 1.294827 | [
60.0551,
77.0386,
79.0543,
80.0494,
81.0708,
83.049,
84.0807,
85.0645,
93.0707,
95.0491,
95.0863,
96.0805,
97.0634,
98.0597,
98.0964,
99.0427,
99.1021,
105.0448,
105.0715,
107.0863,
109.0652,
109.102,
111.0795,
115.054,
116.0495,
117.057,
119.0861,
121.1021,
1... | [
0.000669151173180113,
0.00999609490592957,
0.00151977991743238,
0.00627950301761401,
0.000655541873510191,
0.000679471139852287,
0.00239677702854948,
0.000677820293229087,
0.000551977374388258,
0.00140796117112829,
0.000907682460615319,
0.000381271040908693,
0.000378565675104839,
0.0014570... | 200 | null | null | null | unknown |
drug_plus | COc1cc2c(cc1OC)C(=O)C(CC1CCN(Cc3ccccc3)CC1)C2 | ADEBPBSSDYVVLD-UHFFFAOYSA-N | ADEBPBSSDYVVLD | C24H29NO3 | positive | null | [M+H]+ | [M+H]+ | 380.222 | 1.496047 | [
56.0483,
65.0396,
73.5668,
79.0546,
80.049,
81.0713,
82.0657,
85.0862,
90.7852,
91.0548,
91.3302,
91.3631,
91.3892,
91.4214,
91.4469,
91.4744,
91.4926,
91.5288,
91.5503,
91.5691,
91.6027,
91.6497,
91.6819,
91.737,
91.7639,
94.0651,
96.0803,
98.0577,
103.0503,
... | [
0.00108263,
0.006757805,
0.000513415,
0.00071361,
0.00276688910353004,
0.007761715,
0.018332336347547,
0.00051077,
0.002837325,
0.845614492854967,
0.00061341,
0.00138567,
0.00054987,
0.00063296,
0.000997095,
0.00174981,
0.000503435,
0.000694055,
0.000522985,
0.000794255,
0.00... | 166 | null | null | null | unknown |
drug_plus | Oc1ccc(C2COc3cc(O)ccc3C2)cc1 | ADFCQWZHKCXPAJ-UHFFFAOYSA-N | ADFCQWZHKCXPAJ | C15H14O3 | positive | null | [M+H]+ | [M+H]+ | 243.1016 | 2.136317 | [
55.0552,
62.3109,
67.055,
74.4914,
77.0336,
81.0703,
81.9328,
83.0497,
85.5722,
91.0546,
93.0701,
95.0499,
95.0858,
97.1008,
103.0473,
105.0695,
107.046,
108.0522,
109.1016,
120.0568,
121.0655,
123.0428,
124.0474,
133.0602,
134.0365,
135.0433,
136.048,
137.0598,... | [
0.00151884529391416,
0.00105326129838095,
0.00136076508072842,
0.00107285004714384,
0.0407371477662868,
0.00434242492177968,
0.00120268486754269,
0.0346405256595221,
0.00115530581813589,
0.00163455741791957,
0.00115166013433835,
0.00138263423685992,
0.0016208898136691,
0.00134755256862093,... | 39 | null | null | null | unknown |
drug_plus | O=C1Nc2ccc(Cl)cc2C(c2ccccc2)=NC1O | ADIMAYPTOBDMTL-UHFFFAOYSA-N | ADIMAYPTOBDMTL | C15H11ClN2O2 | positive | null | [M+H]+ | [M+H]+ | 287.0582 | 1.847419 | [
50.0152,
51.023,
52.1761,
52.9137,
53.0386,
55.0179,
62.1309,
63.0229,
65.0385,
66.0464,
67.0549,
67.1227,
74.0965,
75.0229,
76.0181,
77.0386,
79.0179,
79.0542,
80.0494,
81.0335,
81.0707,
83.0861,
86.9997,
88.076,
90.0338,
91.0417,
92.0495,
93.0572,
93.0704,
... | [
0.000101978655882704,
0.000262837074526185,
0.000309846960170762,
0.000315806850568017,
0.00666630278435001,
0.0003566820825953,
0.000374315371817375,
0.000451640712600333,
0.000484754900374568,
0.000492045057102099,
0.000379889851604642,
0.000311833412816086,
0.000149771096515721,
0.00110... | 194 | null | null | null | unknown |
drug_plus | NC(CS(=O)O)C(=O)O | ADVPTQAUNPRNPO-UHFFFAOYSA-N | ADVPTQAUNPRNPO | C3H7NO4S | positive | null | [M+H]+ | [M+H]+ | 154.0169 | 3.271816 | [
28.017,
36,
38.7,
38.8,
38.9,
39,
39.2,
42.0328,
42.9,
43,
43.0406,
43.3,
43.9,
44.0489,
44.0901,
44.8,
44.9,
44.9975,
45.1,
45.8,
46.0278,
46.1,
46.2,
50,
54.3,
55.0193,
55.1,
55.3,
55.8,
56.0503,
57.7,
57.9,
58.0659,
59,
62,
62.9,
62.989,
6... | [
0.00157646622888002,
0.00096656421145311,
0.0504828182171151,
0.00228460631798008,
0.0639799605876633,
0.0428205749292596,
0.0201939784555902,
0.173165602128146,
0.00869792928250586,
0.0280460101206195,
0.101897044430336,
0.109117410894101,
0.249017148949094,
0.614207621641567,
0.0064491... | 200 | null | null | null | unknown |
drug_plus | NC1CC1c1ccccc1 | AELCINSCMGFISI-UHFFFAOYSA-N | AELCINSCMGFISI | C9H11N | positive | null | [M+H]+ | [M+H]+ | 134.0964 | 4.28342 | [
91.0542,
105.0699,
115.0542,
116.0621,
117.0695,
132.0805
] | [
0.0534227169687639,
0.00249907461413099,
0.22020565725707,
0.00302206604955535,
1,
0.000214670692316515
] | 6 | null | null | null | unknown |
drug_plus | CC12CCC3C(CCC4=CC(=O)CCC43C)C1CCC2=O | AEMFNILZOJDQLW-UHFFFAOYSA-N | AEMFNILZOJDQLW | C19H26O2 | positive | null | [M+H]+ | [M+H]+ | 287.2006 | 1.758734 | [
43.0728,
53.0387,
54,
55.0178,
55.0541,
55.0796,
66,
67.0544,
67.0912,
68,
69.0698,
69.0994,
76,
77.0384,
77.0868,
78,
79,
79.0484,
79.0545,
80,
81,
81.07,
81.1117,
82,
83.0493,
83.0756,
83.088,
84.1773,
85.0869,
90,
91.0544,
91.0744,
92,
93.0701,
... | [
0.00154515725007679,
0.00182028063796194,
0.00369212701053915,
0.00659148340441684,
0.00225028937033004,
0.00351902060659774,
0.00362442638293569,
0.0104700765829008,
0.00381132710497715,
0.00425850906518046,
0.011919041768883,
0.0060922966859592,
0.00210779273569532,
0.00188085516900401,
... | 200 | null | null | null | unknown |
drug_plus | O=C(O)C1OC(O)C(O)C(O)C1O | AEMOLEFTQBMNLQ-UHFFFAOYSA-N | AEMOLEFTQBMNLQ | C6H10O7 | positive | null | [M+H]+ | [M+H]+ | 195.0499 | 2.961763 | [
50.7903,
51.0799,
51.1904,
51.8856,
52.9867,
53.4514,
53.8722,
55.225,
56.3064,
57.2538,
57.41,
59.0157,
60.067,
60.4858,
61.928,
63.1837,
67.9236,
69,
71.0152,
72.9941,
73.0308,
76.0765,
77,
79,
80.9486,
84.0814,
84.9603,
85.03,
85.134,
86,
86.0144,
87,... | [
0.00668237345178486,
0.00756855915815194,
0.00696684692302667,
0.00683881851072525,
0.00694187550023392,
0.00735672813116229,
0.00884686833552204,
0.00906344362997069,
0.00681220982681033,
0.00654480894450755,
0.00726536714248204,
0.389005235602094,
0.00663341228645411,
0.00672178364943017... | 73 | null | null | null | unknown |
drug_plus | CCc1cc(C(N)=S)ccn1 | AEOCXXJPGCBFJA-UHFFFAOYSA-N | AEOCXXJPGCBFJA | C8H10N2S | positive | null | [M+H]+ | [M+H]+ | 167.0637 | 3.558749 | [
56.0495,
61.0106,
62.0185,
63.0262,
65.0385,
78.0337,
79.0542,
80.0494,
92.0494,
93.0573,
96.0808,
97.0076,
106.0651,
107.0729,
108.0681,
108.0808,
112.0216,
117.0573,
118.0524,
119.0604,
123.0916,
125.0294,
133.0761,
134.0838,
140.0528,
149.0295,
150.0372,
151.... | [
0.000827003556027123,
0.0134974878523705,
0.00020941213434987,
0.000281569359203777,
0.00202399674409638,
0.00421280895977079,
0.00585403782476253,
0.0113096312139345,
0.00365630226746292,
0.0438525144291633,
0.0025140017711059,
0.0122698008192062,
0.0730017410738589,
0.281500189295824,
... | 30 | null | null | null | unknown |
drug_plus | COc1cc2c(cc1OC)C1Cc3ccc(OC)c(OC)c3CN1CC2 | AEQDJSLRWYMAQI-UHFFFAOYSA-N | AEQDJSLRWYMAQI | C21H25NO4 | positive | null | [M+H]+ | [M+H]+ | 356.1856 | 1.637687 | [
77.0386,
78.0464,
79.0542,
79.2,
90.0464,
91.0542,
92.0619,
93.0698,
95.0492,
102.0464,
103.0542,
103.1,
104.062,
105.0333,
105.0699,
105.1,
105.2,
107.0491,
107.4,
108.057,
109.0646,
115.0541,
117.0573,
117.0698,
118.0413,
118.065,
119.0491,
119.0729,
120.057... | [
0.00384438456036413,
0.000966045972096393,
0.0150397985531138,
0.000342273365682279,
0.00168582825493393,
0.0128251869152478,
0.00132627547294657,
0.00217302866599358,
0.000448303083514481,
0.00176100221340823,
0.0187610073798292,
0.000352163782402901,
0.00574678719591707,
0.00091209347475... | 200 | null | null | null | unknown |
drug_plus | CCCCCCCCCCCCCCC(O)C(O)C(N)CO | AERBNCYCJBRYDG-UHFFFAOYSA-N | AERBNCYCJBRYDG | C18H39NO3 | positive | null | [M+H]+ | [M+H]+ | 318.3003 | 1.631014 | [
41.0375,
42.0333,
43.0171,
43.0521,
44.0495,
55.0541,
56.0503,
57.0324,
57.0702,
58.0278,
58.0658,
59.8681,
60.0459,
60.2673,
60.2978,
60.3153,
60.361,
60.3839,
60.4232,
60.6219,
67.054,
69.0707,
69.9602,
70.0656,
71.0858,
71.621,
71.7387,
72.0436,
74.0604,
... | [
0.00288651332606261,
0.0145255729070558,
0.000695970276072638,
0.00165814097998556,
0.0170721192753557,
0.00800475228060945,
0.02280938409058,
0.00105408044623389,
0.0129628304217653,
0.00122837113175321,
0.000818633983804514,
0.000865953754954016,
0.376792927282549,
0.000535607884925233,
... | 200 | null | null | null | unknown |
drug_plus | CCC(CO)NCCNC(CC)CO | AEUTYOVWOVBAKS-UHFFFAOYSA-N | AEUTYOVWOVBAKS | C10H24N2O2 | positive | null | [M+H]+ | [M+H]+ | 205.1911 | 2.451635 | [
53.0393,
55.0548,
56.0499,
58.2441,
60.0453,
62.0603,
63.9308,
68.0514,
69.0703,
70.0654,
72.081,
73.0655,
74.0603,
79.0554,
80.8397,
81.0704,
90.0916,
91.0546,
98.0966,
116.1072,
116.1539,
117.1087,
121.0073,
121.101,
135.1172,
163.0181,
163.0292,
187.1806,
2... | [
0.00786341439615675,
0.158469762176579,
0.0262411209426161,
0.00222866704058168,
0.00020107420561116,
0.00535921953260767,
0.000156087946864539,
0.00144103688342709,
0.00300324238684045,
0.00898018814642868,
0.00864482225192289,
0.000357503143180515,
0.00819428447845125,
0.0044983764464792... | 29 | null | null | null | unknown |
drug_plus | CC(O)=NCCCS(=O)(=O)O | AFCGFAGUEYAMAO-UHFFFAOYSA-N | AFCGFAGUEYAMAO | C5H11NO4S | positive | null | [M+H]+ | [M+H]+ | 182.0482 | 2.768739 | [
58.0651,
59.0491,
98.9747,
100.0756,
122.027,
123.0111,
125.0081,
140.0376,
141.0216,
141.0414,
142.0343,
144.9927,
162.0192,
182.0482
] | [
0.0190726537723357,
0.0300695492705471,
0.00015633607167984,
0.0270030257571744,
0.0194406889857063,
0.590442659790895,
0.00174900929898194,
1,
0.000334958170091968,
0.0138928878524907,
0.00793775169974233,
0.0106078076707326,
0.0289724884016149,
0.0922641347277604
] | 14 | null | null | null | unknown |
drug_plus | O=C1c2c(O)cccc2C(C2OC(CO)C(O)C(O)C2O)c2cc(CO)cc(O)c21 | AFHJQYHRLPMKHU-UHFFFAOYSA-N | AFHJQYHRLPMKHU | C21H22O9 | positive | null | [M+H]+ | [M+H]+ | 419.1337 | 1.210395 | [
51.9403,
55.0181,
55.0545,
56.9651,
57.0702,
57.935,
58.0654,
61.0109,
62.0187,
67.0543,
69.0336,
69.07,
71.0856,
74.0964,
77.0084,
79.0212,
79.0543,
81.0699,
85.0284,
85.0396,
85.1012,
87.0441,
89.0593,
90.0631,
90.9477,
91.057,
93.0699,
95.019,
95.0491,
95... | [
0.00327359203316154,
0.0011293663903826,
0.00340084593494966,
0.00824456703882028,
0.0134275405122968,
0.00100242873367232,
0.00133446796784351,
0.0174075630196144,
0.0134524915091843,
0.00339427149832505,
0.0269270087653108,
0.00304491870478549,
0.00416210437570982,
0.00540491094021328,
... | 200 | null | null | null | unknown |
drug_plus | O=c1oc2c(O)c(O)cc3c(=O)oc4c(O)c(O)cc1c4c23 | AFSDNFLWKVMVRB-UHFFFAOYSA-N | AFSDNFLWKVMVRB | C14H6O8 | positive | null | [M+H]+ | [M+H]+ | 303.0135 | 1.95431 | [
51.1875,
53.0029,
53.0394,
55.0186,
55.055,
55.9351,
56.0502,
56.9655,
57.0706,
57.616,
58.0659,
59.5015,
60.2377,
60.2794,
61.0114,
62.0192,
67.0549,
69.0706,
71.0862,
71.93,
72.9378,
74.0607,
79.0218,
79.0548,
79.9106,
80.05,
81.0704,
82.1392,
84,
85.1017,... | [
0.0220982159179734,
0.00319902359635398,
0.00510253386195455,
0.0223948422250825,
0.00938361446628974,
0.00398192534339914,
0.00205112789480775,
0.00494869957964396,
0.116790167605966,
0.0191234560828616,
0.0285494485867939,
0.0174235933199405,
0.0208233188457826,
0.0191234560828616,
0.0... | 200 | null | null | null | unknown |
drug_plus | c1ccc2sc(SSc3nc4ccccc4s3)nc2c1 | AFZSMODLJJCVPP-UHFFFAOYSA-N | AFZSMODLJJCVPP | C14H8N2S4 | positive | null | [M+H]+ | [M+H]+ | 332.9643 | 1.675845 | [
51.9079,
51.9087,
51.9095,
51.9103,
51.9111,
57.0668,
57.0677,
57.0687,
57.0696,
57.0705,
64.6938,
64.6949,
64.696,
64.6971,
64.6983,
68.9092,
68.9105,
68.9117,
68.9129,
68.9142,
109.5488,
109.5513,
109.5538,
109.5562,
109.5587,
135.3158,
135.3191,
135.3225,
1... | [
0.0110531416039906,
0.023827338729128,
0.0303216740403831,
0.0259422834026253,
0.0146544058515318,
0.0169746343855354,
0.0289647782099483,
0.0348308509469008,
0.0304078064988248,
0.0185348116723878,
0.014227204574791,
0.0245053109814401,
0.029762865353369,
0.0273543292125096,
0.019075872... | 66 | null | null | null | unknown |
drug_plus | O=C(O)CCCCC1CCSS1 | AGBQKNBQESQNJD-UHFFFAOYSA-N | AGBQKNBQESQNJD | C8H14O2S2 | positive | null | [M+H]+ | [M+H]+ | 207.0508 | 2.642209 | [
63.945,
64.953,
93.0699,
127.0568,
171.0457,
205.0357
] | [
0.141141141141141,
0.255255255255255,
0.164164164164164,
0.274274274274274,
1,
0.0600600600600601
] | 6 | null | null | null | unknown |
drug_plus | CCC1NC(=O)c2cc(S(N)(=O)=O)c(Cl)cc2N1 | AGMMTXLNIQSRCG-UHFFFAOYSA-N | AGMMTXLNIQSRCG | C10H12ClN3O3S | positive | null | [M+H]+ | [M+H]+ | 290.0361 | 1.776149 | [
45.5201,
45.6908,
51.0218,
51.5492,
52.9679,
53.1245,
55.71,
57.7215,
61.9315,
62.2672,
62.815,
64.8312,
65.8383,
67.1595,
73.0171,
74.671,
76.4914,
79.9485,
81.8641,
83.7733,
86.8469,
92.5199,
97.7907,
98.0034,
98.4433,
99.0091,
99.2249,
102.0442,
102.5495,
... | [
0.0482529118136439,
0.0382695507487521,
0.0465890183028286,
0.0341098169717138,
0.040765391014975,
0.0357737104825291,
0.040765391014975,
0.0324459234608985,
0.0391014975041597,
0.0465890183028286,
0.0415973377703827,
0.0366056572379368,
0.0332778702163062,
0.0391014975041597,
0.03327787... | 168 | null | null | null | unknown |
drug_plus | CCC1OC(=O)C(C)C(OC2CC(C)(OC)C(O)C(C)O2)C(C)C(OC2OC(C)CC(N(C)C)C2O)C(C)(OC)CC(C)C(=O)C(C)C(O)C1(C)O | AGOYDEPGAOXOCK-UHFFFAOYSA-N | AGOYDEPGAOXOCK | C38H69NO13 | positive | null | [M+H]+ | [M+H]+ | 748.4842 | 0.689814 | [
55.0542,
57.0575,
59.0492,
70.0652,
72.0808,
73.0524,
79.0541,
81.0698,
83.0492,
84.0527,
84.0808,
85.0284,
87.044,
88.0757,
98.0965,
99.0809,
100.0756,
101.0583,
109.0638,
113.0599,
114.0909,
115.0756,
116.0706,
116.1068,
117.0717,
117.1114,
121.1016,
123.0798,... | [
0.0231035148129147,
0.000994926004797522,
0.0083748247580845,
0.00475393111695296,
0.162376440535934,
0.000620157651877666,
0.00313183860961714,
0.0164606355909217,
0.647716793254315,
0.00122759068283481,
0.0209208921279626,
0.000755724440857863,
0.00459674241919445,
0.0434419928799719,
... | 159 | null | null | null | unknown |
drug_plus | CCC(C)C(N)C(=O)O | AGPKZVBTJJNPAG-UHFFFAOYSA-N | AGPKZVBTJJNPAG | C6H13NO2 | positive | null | [M+H]+ | [M+H]+ | 132.1019 | 4.191422 | [
28.0158,
29,
30,
30.0323,
30.1,
30.2,
30.3,
38.0133,
39,
39.0231,
39.049,
39.3,
40,
40.9,
41,
41.039,
41.0697,
41.0823,
41.0971,
41.305,
41.321,
41.353,
41.368,
42.0088,
42.035,
42.0608,
42.2,
43,
43.0176,
43.0403,
43.0538,
43.1,
44,
44.0109,
44.05... | [
0.000276569986623923,
0.0141366864087677,
0.059682545446139,
0.0029833706890451,
0.000226034083910556,
0.001925438503369,
0.00112874191051494,
0.0001997449903395,
0.0055837716597701,
0.0134092909348042,
0.000253522487738596,
0.000705463694071838,
0.00674884027456595,
0.01728386050476,
0.... | 200 | null | null | null | unknown |
drug_plus | O=c1ccn(C2CC(O)C(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O2)c(=O)[nH]1 | AHCYMLUZIRLXAA-UHFFFAOYSA-N | AHCYMLUZIRLXAA | C9H15N2O14P3 | positive | null | [M+H]+ | [M+H]+ | 468.9809 | 1.149714 | [
53.0395,
59.061,
62.5534,
68.929,
69.363,
70.136,
70.261,
70.771,
72.682,
76.066,
77.99,
78.19,
81.0317,
81.647,
82.431,
84.664,
89.0595,
89.913,
99.864,
103.357,
105.099,
107.919,
107.955,
110.974,
111.1768,
111.804,
113.0346,
113.348,
115.109,
116.1223,
... | [
0.0170240539381145,
0.000797392687391131,
0.000684272526229343,
0.000625842994864786,
0.000755180677761884,
0.000666243218919898,
0.000792436771199325,
0.000646706871651778,
0.000625293785851039,
0.000727052822873851,
0.000667562429715936,
0.000688527430977374,
1,
0.000657162596393376,
0... | 102 | null | null | null | unknown |
drug_plus | CC(=O)c1c(C)c2cnc(Nc3ccc(N4CCNCC4)cn3)nc2n(C2CCCC2)c1=O | AHJRHEGDXFFMBM-UHFFFAOYSA-N | AHJRHEGDXFFMBM | C24H29N7O2 | positive | null | [M+Na]+ | [M+Na]+ | 470.2275 | 1.153669 | [
144.1009,
162.1029,
178.2346,
204.2052,
224.0253,
335.1263,
337.1423,
362.175,
380.1829,
382.19,
402.1646,
404.1819,
405.2034
] | [
0.000331183086679195,
0.00108183126449543,
0.126227206335152,
0.169176380376646,
0.11495591692244,
0.000546469837430085,
0.00126852827435198,
0.00183885498693852,
1,
0.0227085324325196,
1,
0.398224651588212,
0.00121910449958042
] | 13 | null | null | null | unknown |
drug_plus | CCCCCCCCCCCC(CC1OC(=O)C1CCCCCC)OC(=O)C(CC(C)C)NC=O | AHLBNYSZXLDEJQ-UHFFFAOYSA-N | AHLBNYSZXLDEJQ | C29H53NO5 | positive | null | [M+H]+ | [M+H]+ | 496.3996 | 1.206372 | [
46.0293,
51.2789,
53.1905,
54.1885,
55.0546,
56.194,
57.0699,
58.0289,
67.0541,
69.0701,
71.0855,
72.0445,
79.0542,
81.07,
83.0493,
83.0855,
85.0658,
85.1019,
86.0963,
91.0544,
92.2644,
93.0696,
94.0714,
95.0861,
95.3117,
96.0888,
97.0649,
97.1022,
98.0694,
... | [
0.00345078317218188,
0.00119016527158881,
0.00125817471567959,
0.00123203474979808,
0.0319961451618401,
0.0012241699936342,
0.0276925382405648,
0.00176824917039676,
0.0775746929911075,
0.15646676347272,
0.0201813658008899,
0.00225774343032432,
0.0111089036893162,
0.127037816406373,
0.004... | 200 | null | null | null | unknown |
drug_plus | NCCCC(N)C(=O)O | AHLPHDHHMVZTML-UHFFFAOYSA-N | AHLPHDHHMVZTML | C5H12N2O2 | positive | null | [M+H]+ | [M+H]+ | 133.0972 | 3.776691 | [
27.0217,
28.0165,
30.0316,
32,
34.9,
35.1,
40.9,
41.0382,
41.352,
42.0326,
42.2,
43,
43.0399,
43.0538,
43.2,
43.271,
44.0483,
50.1,
51.2,
53.0012,
53.0401,
53.221,
54.9,
55.3,
55.9351,
56.0521,
56.9416,
58.0657,
58.9327,
58.9986,
59.9311,
59.9414,
60.9... | [
0.000354771525665425,
0.000498089824113046,
0.000171512062076662,
0.00203488657927685,
0.000227140089659942,
0.000376215240525277,
0.000169228625368893,
0.00241111609877766,
0.00105985056442168,
0.000317179840826704,
0.000175596435158448,
0.0019940237197447,
0.000291335557500084,
0.0131622... | 200 | null | null | null | unknown |
drug_plus | C=CCCCCCCCCC(=O)OC1CCC2C3CCC4=CC(=O)C=CC4(C)C3CCC12C | AHMMSNQYOPMLSX-UHFFFAOYSA-N | AHMMSNQYOPMLSX | C30H44O3 | positive | null | [M+H]+ | [M+H]+ | 453.3363 | 1.258026 | [
55.0542,
57.0697,
67.0538,
69.0695,
77.0388,
79.0545,
81.0701,
83.0858,
85.0654,
91.0553,
93.0702,
95.0476,
95.0857,
97.0657,
97.1027,
99.0809,
103.0549,
105.0708,
107.0859,
109.0644,
109.1016,
115.0546,
117.0703,
119.086,
121.065,
121.1059,
123.1171,
131.0862,
... | [
0.0708109832131926,
0.00352672373482246,
0.373836847581723,
0.0927179340456688,
0.0312467035377131,
0.194631782572843,
0.399941680117514,
0.101856651745969,
0.070182716201944,
0.0870399042579383,
0.361342131369633,
0.00542062378302625,
0.0731376604613226,
0.0154263139013437,
0.0095377479... | 53 | null | null | null | unknown |
drug_plus | Fc1ccc(C2CCNCC2COc2ccc3c(c2)OCO3)cc1 | AHOUBRCZNHFOSL-UHFFFAOYSA-N | AHOUBRCZNHFOSL | C19H20FNO3 | positive | null | [M+H]+ | [M+H]+ | 330.15 | 1.655922 | [
41.0387,
42.0363,
43.056,
44.0526,
50.0151,
51.023,
52.0182,
53.0022,
53.0386,
53.9975,
54.01,
54.0339,
55.0179,
55.0417,
55.0543,
56.0495,
57.0135,
57.0573,
58.0652,
59.0292,
61.0072,
62.0152,
63.023,
65.0386,
66.3627,
67.0417,
67.0542,
67.9893,
68.0495,
68... | [
0.000680179016518994,
0.000765124119477677,
0.000167409712471173,
0.0084281448696065,
0.00924787208311358,
0.0255976954339383,
0.000368287595445023,
0.0699738043705634,
0.0242316122199588,
0.0133519187479152,
0.000899434187218023,
0.0114260405776591,
0.00401814161247378,
0.0041532901736192... | 178 | null | null | null | unknown |
drug_plus | CC(=O)C=O | AIJULSRZWUXGPQ-UHFFFAOYSA-N | AIJULSRZWUXGPQ | C3H4O2 | positive | null | [M+H]+ | [M+H]+ | 73.0284 | 7.591571 | [
39,
41,
43,
45,
55,
72,
73
] | [
0.077194897279891,
0.424918334804081,
0.274186057312712,
1,
0.193759385691948,
0.0850440450203582,
0.995672905732819
] | 7 | null | null | null | unknown |
drug_plus | COc1ccc(C2CC(=O)c3c(O)cc(O)cc3O2)cc1O | AIONOLUJZLIMTK-UHFFFAOYSA-N | AIONOLUJZLIMTK | C16H14O6 | positive | null | [M+H]+ | [M+H]+ | 303.0863 | 1.858219 | [
56.9645,
57.0704,
58.0679,
60.0819,
61.0116,
62.0186,
63.0249,
65.037,
67.0165,
68.9981,
69.0331,
70.9585,
70.9811,
71.085,
72.9377,
74.0971,
74.9315,
78.0456,
79.0207,
79.0562,
80.0501,
83.012,
86.097,
88.0763,
88.9805,
88.9957,
89.0379,
89.0456,
90.0435,
9... | [
0.0322167132698538,
0.0122952783462603,
0.0104121892137057,
0.00925476032775778,
0.0370186828421088,
0.0202370798021611,
0.00367241337720822,
0.00648595022923303,
0.023005419510966,
0.0355166427468174,
0.0206905969089112,
0.00644766176788775,
0.00387457635516858,
0.00455511176275766,
0.0... | 200 | null | null | null | unknown |
drug_plus | O=C1CN=C(c2ccccc2)c2c(sc3c2CCCC3)N1 | AIZFEOPQVZBNGH-UHFFFAOYSA-N | AIZFEOPQVZBNGH | C17H16N2OS | positive | null | [M+H]+ | [M+H]+ | 297.1056 | 1.882666 | [
48.6064,
52.6598,
56.7344,
61.1527,
63.1361,
69.3296,
79.9765,
82.7635,
91.0542,
92.0588,
92.3709,
94.9064,
97.0106,
97.6601,
99.0045,
103.0537,
104.0498,
105.0698,
106.0682,
107.0852,
108.0848,
111.0254,
112.026,
114.44,
115.054,
116.0558,
117.0581,
118.0645,
... | [
0.00302072844692893,
0.00302072844692893,
0.00288184438040346,
0.00298600743029756,
0.00305544946356029,
0.00295128641366619,
0.00288184438040346,
0.00315961251345439,
0.00829832297489671,
0.00576368876080692,
0.00319433353008576,
0.00302072844692893,
0.0188882330474636,
0.0028818443804034... | 195 | null | null | null | unknown |
drug_plus | CCC(C)C(=O)OC1CCC=C2C=CC(C)C(CCC3CC(O)CC(=O)O3)C21 | AJLFOPYRIVGYMJ-UHFFFAOYSA-N | AJLFOPYRIVGYMJ | C23H34O5 | positive | null | [M+H]+ | [M+H]+ | 391.2479 | 1.40378 | [
47.1013,
49.9685,
50.1093,
53.8175,
53.9811,
54.7295,
55.3378,
55.8245,
56.7248,
57.9258,
61.8639,
65.917,
66.2924,
67.0539,
69.0696,
71.086,
71.3052,
75.3164,
79.0543,
80.4731,
81.0701,
81.5767,
83.0491,
84.9821,
85.0639,
89.0225,
91.0543,
91.9292,
93.0701,
... | [
0.000775569676457539,
0.000718820675741134,
0.00132414335004946,
0.00088906767789035,
0.000813402343601809,
0.000737737009313269,
0.000680988008596864,
0.000851235010746079,
0.000983649345751025,
0.00096473301217889,
0.000813402343601809,
0.000907984011462484,
0.000699904342168999,
0.00904... | 200 | null | null | null | unknown |
drug_plus | COc1ccc(Cn2ccc3ccc(C(O)=NO)cc32)cc1 | AJRGHIGYPXNABY-UHFFFAOYSA-N | AJRGHIGYPXNABY | C17H16N2O3 | positive | null | [M+H]+ | [M+H]+ | 297.1234 | 1.741416 | [
121.0648,
122.0682,
130.0655,
143.0366,
143.0607,
171.0553,
189.0659,
238.1226,
251.1179,
264.1019,
280.1206
] | [
1,
0.084390508599336,
0.000899849446494117,
0.00323330758423297,
0.00105896055086893,
0.00912009134418068,
0.026588647291675,
0.00188768647507914,
0.0109285121235922,
0.0820540271781627,
0.0261033164783213
] | 11 | null | null | null | unknown |
drug_plus | CN1C(=O)CC(C)(c2ccccc2)C1=O | AJXPJJZHWIXJCJ-UHFFFAOYSA-N | AJXPJJZHWIXJCJ | C12H13NO2 | positive | null | [M+H]+ | [M+H]+ | 204.1019 | 2.712835 | [
53.0023,
53.0387,
53.9976,
56.0496,
58.0288,
65.0386,
67.0179,
67.9893,
69.0335,
77.0385,
79.0542,
80.0495,
85.0285,
90.0464,
91.0542,
95.0491,
98.0601,
103.0543,
104.0621,
105.0335,
105.0447,
105.0699,
107.0492,
115.0542,
116.062,
117.0699,
118.0652,
119.0855,
... | [
0.00872812958605081,
0.000720878173081355,
0.00269325688219452,
0.0193416588808016,
0.610392612650881,
0.00984840931979269,
0.000698700107362222,
0.000771806859810038,
0.357751427743033,
0.0112457231722611,
0.320441992890979,
0.00567551021106914,
0.000348037500070405,
0.000334456756379161,... | 59 | null | null | null | unknown |
drug_plus | CCC(=O)N1CCN(c2ccc(-n3c(=O)ccc4cnc5ccc(-c6cnc7ccccc7c6)cc5c43)cc2C(F)(F)F)CC1 | AKCRNFFTGXBONI-UHFFFAOYSA-N | AKCRNFFTGXBONI | C35H28F3N5O2 | positive | null | [M+Na]+ | [M+Na]+ | 630.2087 | 0.918638 | [
89.0599,
99.2133,
100.0757,
117.0912,
133.0857,
167.2004,
239.1265,
295.2109,
355.0703,
356.0683,
377.0387,
451.1553,
452.1576,
469.1454,
470.1531,
475.1558,
476.1599,
489.1498,
490.1662,
491.1726,
492.1811,
493.1844,
494.1876,
495.1916,
509.1586,
512.1884,
513.19... | [
0.12372769743838,
0.000101808325982629,
0.000766011254086287,
0.331884936898294,
0.258609267022586,
0.242054789485461,
0.00016643057238949,
0.552085405724136,
0.00133648037722325,
0.000622425417874368,
0.000835378630292951,
0.00587912408404773,
0.00179558613323491,
0.00264378264757264,
0... | 43 | null | null | null | unknown |
drug_plus | COc1ccc2c(c1OC)C(=O)OC2C1c2c(cc3c(c2OC)OCO3)CCN1C | AKNNEGZIBPJZJG-UHFFFAOYSA-N | AKNNEGZIBPJZJG | C22H23NO7 | positive | null | [M+H]+ | [M+H]+ | 414.1547 | 1.393477 | [
60.4686,
64.308,
67.4756,
72.0758,
86.7027,
91.0545,
95.049,
102.438,
103.054,
118.062,
119.0493,
121.0656,
130.0422,
131.0501,
139.2304,
140.2403,
147.0677,
148.0752,
149.06,
149.0804,
152.0629,
153.0699,
160.053,
163.0512,
164.0483,
165.0552,
165.0689,
174.053... | [
0.00344323565565749,
0.00404317895049046,
0.0046667790371229,
0.00391670310189731,
0.0044686518550338,
0.0122833753117135,
0.00291991150605766,
0.00436404055405571,
0.00333843431019512,
0.0026965176559091,
0.00291301871686424,
0.0150804685324034,
0.00310940386432562,
0.00479784896674558,
... | 200 | null | null | null | unknown |
drug_plus | O=C1CN=C(c2ccccc2)c2cc(Cl)ccc2N1 | AKPLHCDWDRPJGD-UHFFFAOYSA-N | AKPLHCDWDRPJGD | C15H11ClN2O | positive | null | [M+H]+ | [M+H]+ | 271.0633 | 1.902497 | [
50.015,
51.0229,
52.0181,
52.0307,
53.0021,
53.0385,
54.0338,
55.0178,
61.0071,
61.9791,
62.015,
63.0228,
64.0181,
64.0307,
65.0021,
65.0385,
66.0463,
72.9838,
74.015,
75.0228,
76.018,
76.0306,
77.0384,
78.0337,
78.0463,
79.0415,
79.0542,
80.0493,
81.0334,
8... | [
0.105529285251853,
0.074588936448831,
0.00951876242110633,
0.0080952978534863,
0.0174366610259116,
0.0742555460444074,
0.00512631878131053,
0.00511859014080867,
0.00686857380664454,
0.00898720195337396,
0.0289550801448562,
0.126022317324039,
0.0088384767437119,
0.0103463847649208,
0.0071... | 200 | null | null | null | unknown |
drug_plus | CCN1CCN(C(=O)Cc2ccc(Nc3ncc(F)c(Nc4ccc(C(=O)Nc5ccccc5Cl)cc4)n3)cc2)CC1 | AKSIZPIFQAYJGF-UHFFFAOYSA-N | AKSIZPIFQAYJGF | C31H31ClFN7O2 | positive | null | [M+K]+ | [M+K]+ | 626.1843 | 0.935189 | [
84.0681,
111.09,
112.0993,
113.1061,
114.1069,
115.1233,
125.1078,
178.2395,
280.0032,
281.0076,
281.9998,
287.2029,
319.1357,
321.114,
322.1172,
323.121,
349.1041,
350.1073,
351.1113,
355.0695,
356.0721,
390.1351,
432.1685,
433.2114,
434.2145,
435.2178,
443.1959,... | [
0.000109262531919349,
0.000503753471455069,
0.00383822969572768,
0.00513926731040982,
0.000178967461791433,
0.00105387702596978,
0.000119751737513041,
0.267542909567118,
0.25281866644116,
0.00785604675471202,
0.0482983577796123,
0.0155722745919438,
0.248366130478864,
0.0213990499502703,
... | 42 | null | null | null | unknown |
drug_plus | CC(=O)OCC(=O)C1(O)C(C)CC2C3CCC4=CC(=O)C=CC4(C)C3(F)C(O)CC21C | AKUJBENLRBOFTD-UHFFFAOYSA-N | AKUJBENLRBOFTD | C24H31FO6 | positive | null | [M+H]+ | [M+H]+ | 435.2177 | 1.360035 | [
51.023,
53.0386,
61.0284,
65.0385,
67.0542,
69.0335,
77.0385,
79.0541,
81.0698,
91.0542,
93.0699,
95.0491,
95.0856,
101.0234,
103.0542,
105.0448,
105.07,
107.0492,
107.0856,
109.0649,
109.1012,
115.0542,
116.0619,
117.0698,
119.0854,
121.0647,
121.1012,
123.0804... | [
0.0388822802533899,
0.0398479715025254,
0.0388614622337253,
0.0963489760466905,
0.0670183624252548,
0.0313226770450556,
0.045673354979205,
0.116081826184553,
0.0467127334133118,
0.416139094227265,
0.100735705865167,
0.165149098801492,
0.0615242858972066,
0.0377790077783234,
0.06569536685... | 200 | null | null | null | unknown |
drug_plus | CC(=O)OCC(=O)C1(O)CCC2C3CCC4=CC(=O)CCC4(C)C3C(O)CC21C | ALEXXDVDDISNDU-UHFFFAOYSA-N | ALEXXDVDDISNDU | C23H32O6 | positive | null | [M+H]+ | [M+H]+ | 405.2272 | 1.267884 | [
61.029,
67.0546,
69.0702,
79.055,
81.0702,
83.0495,
91.0531,
92.0512,
93.0701,
94.0652,
95.0491,
95.0856,
97.065,
99.0442,
101.0233,
105.0699,
107.0492,
107.0856,
109.0648,
109.1012,
115.0539,
117.0697,
119.0605,
119.0853,
121.0645,
121.1008,
122.0678,
123.0801,... | [
0.0137730255509111,
0.0160872350749958,
0.0100663300777088,
0.0212539131073362,
0.0325396244690177,
0.0301220484709803,
0.117083264965927,
0.0189878398735616,
0.0719599076370708,
0.0772121566740564,
0.0212544332473674,
0.0412213407649003,
0.330616486504029,
0.0301344046911947,
0.07032692... | 200 | null | null | null | unknown |
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