Datasets:
hypnopump
/
arms

Dataset card Data Studio Files
xet
Community
1
name
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6
20
split
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1 value
dataset
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2 values
spec
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6
20
ionization
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2 values
formula
stringlengths
4
17
smiles
stringlengths
5
255
inchikey
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14
27
instrument
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7 values
fragments
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0
60
mzs
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60
intens
listlengths
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60
__index_level_0__
int64
0
231k
washington_0933
train
canopus_train
washington_0933
[M+H]+
C15H16N2O3
COc1ccc2c(CN(C)CCC#N)cc(=O)oc2c1
FMDMLXZPCLVWSQ-UHFFFAOYSA-N
Unknown (LCMS)
[ "C13NO3H13", "C11O2H10", "C12NO2H13", "C10O2H8", "C11O3H8", "C11O2H8", "C11O3H10", "C10O3H8", "C10OH10", "C10NO2H11", "C10OH8", "C11NO2H11", "C11NO2H10", "C6NOH5", "C10NO2H9", "C8H5", "C12O3H10", "C10N2O2H9", "C14N2O2H16", "C9NOH11", "C12NOH13", "C9OH8", "C15N2O3H16", "C10O2H10", "C3N2O3H8", "C10NH9", "C3N2O2H8", "C12NO3H10", "C9OH10", "C5NO3H10", "C4N2O3H8" ]
[ 232.0962, 175.0747, 204.101, 161.0587, 189.0539, 173.0584, 191.0695, 177.0542, 147.0814, 178.0853, 145.0646, 190.089, 189.0753, 108.0416, 176.0709, 102.0454, 203.0707, 190.0747, 245.1265, 150.0944, 188.1062, 133.0649, 273.1259, 163.0783, 121.061, 144.0809, 105.066, 217.0723, 135.079, 133.0713, 133.0577 ]
[ 1, 0.5273975238358142, 0.4849589520621155, 0.35797785985748914, 0.28674417556808757, 0.24570382652773312, 0.23882428066894085, 0.23253832818284834, 0.22443344307471286, 0.20905430802474198, 0.2045772515502441, 0.16887426837300737, 0.16777409856157222, 0.15030832509409647, 0.1452966314513558, 0.13052600138300813, 0.12472191289246472, 0.12171612389003691, 0.10886621079036347, 0.10540925533894598, 0.10540925533894598, 0.1, 0.09622504486493763, 0.09428090415820634, 0.09428090415820634, 0.09229582069908972, 0.09229582069908972, 0.08819171036881969, 0.08819171036881969, 0.08819171036881969, 0.08606629658238704 ]
7,988
washington_0934
train
canopus_train
washington_0934
[M+H]+
C17H13ClO3
CCOc1ccc2cc(-c3ccccc3Cl)c(=O)oc2c1
GIFPGRLKDGPYAR-UHFFFAOYSA-N
Unknown (LCMS)
[ "C15O3H9Cl", "C17O3H13Cl", "C13OH9Cl", "C14O2H9", "C13OH9", "C7O3H13Cl", "C16O2H13Cl", "C15O3H9", "C13H9", "C14OH9", "C6O2H13Cl", "C17O3H13", "C14O2H9Cl" ]
[ 273.0303, 301.0619, 217.0402, 210.0673, 182.0715, 181.0623, 273.0677, 238.0635, 166.075, 194.0701, 153.0682, 266.098, 245.0349 ]
[ 1, 0.8954045293257267, 0.7944780269314992, 0.6000485888975166, 0.39493882612986997, 0.3499271061118826, 0.29574238257529467, 0.2672612419124244, 0.25895056204999023, 0.22587697572631282, 0.19090088708030314, 0.1870439059165649, 0.1749635530559413 ]
7,989
washington_0936
train
canopus_train
washington_0936
[M+H]+
C17H13ClO2
Cc1ccc2oc(=O)c(-c3ccc(Cl)cc3)c(C)c2c1
RGNMXSPMIDBLKW-UHFFFAOYSA-N
Unknown (LCMS)
[ "C17O2H13Cl", "C16OH13", "C15H13Cl", "C15H13", "C8H5Cl", "C15H12", "C16OH12", "C16H13", "C16OH13Cl", "C14H10", "C14H9", "C15OH10Cl", "C15H10Cl", "C15H10", "C9H5Cl", "C9H8", "C17O2H12", "C10OH8", "C7O2H13Cl", "C7H5Cl", "C9H6", "C15OH10", "C15H11", "C17O2H11Cl" ]
[ 285.067, 222.1037, 229.0765, 194.1093, 137.0147, 193.0986, 221.0969, 206.1087, 257.0727, 179.0862, 178.0759, 242.0518, 226.0522, 191.0887, 149.0139, 117.0682, 249.0868, 145.064, 165.0663, 125.0128, 115.0506, 207.0773, 192.0936, 283.0535 ]
[ 1, 0.5232922183280694, 0.34750929752224874, 0.3155570807103537, 0.29830026960674644, 0.27521178285772724, 0.23917230155373023, 0.23806244729809722, 0.21466371019475153, 0.2084039428365752, 0.19255199605935192, 0.19117167721577255, 0.18554774615094335, 0.18121529474867032, 0.17826850820307313, 0.17067910221290533, 0.15944820103582016, 0.13018891098082386, 0.12813856377150373, 0.11735069850954431, 0.1079469423970932, 0.1054650717343529, 0.1054650717343529, 0.10292337119907728 ]
7,990
washington_0939
train
canopus_train
washington_0939
[M+H]+
C22H28O13
COc1cc2ccc(=O)oc2cc1OC1OC(COC2OC(C)C(O)C(O)C2O)C(O)C(O)C1O
FCIZPHNZRNLUJD-UHFFFAOYSA-N
Unknown (LCMS)
[ "C10O4H8", "C8O2H4", "C9O4H5", "C8O3H5" ]
[ 193.0492, 133.0275, 178.0248, 150.0278 ]
[ 1, 0.34141531479696996, 0.2750720299792249, 0.15665208999759148 ]
7,991
washington_0941
train
canopus_train
washington_0941
[M+H]+
C24H30O14
COc1cc2ccc(=O)oc2cc1OC1OC(COC2OC(C)C(O)C(O)C2O)C(O)C(O)C1OC(C)=O
VJPARTQOILTISJ-UHFFFAOYSA-N
Unknown (LCMS)
[ "C10O4H8", "C6O2H4", "C6O3H6", "C8O2H4", "C9O4H5", "C6O4H8", "C7O3H6" ]
[ 193.0491, 109.0266, 127.0407, 133.03, 178.0263, 145.0492, 139.0377 ]
[ 1, 0.3514113442760578, 0.306528516689107, 0.2564601569065591, 0.2198229916341935, 0.17948472107862315, 0.17184353738875918 ]
7,992
washington_0956
train
canopus_train
washington_0956
[M+H]+
C30H34O18
COc1cc(-c2oc3c(O)c(OC4OC(COC(C)=O)C(O)C(O)C4OC4OC(C)C(O)C(O)C4O)cc(O)c3c(=O)c2O)ccc1O
LLPAOCBYQCXXKS-UHFFFAOYSA-N
Unknown (LCMS)
[ "C30O18H34", "C16O8H12", "C24O14H24", "C8O6H12", "C13O10H16", "C4O3H6", "C8O5H10", "C21O4H16", "C6O3H6", "C14O8H18", "C18O18H32", "C12O6H14", "C6O4H8" ]
[ 683.1804, 333.0583, 537.1201, 205.0706, 333.0863, 103.0401, 187.059, 333.1109, 127.0405, 315.108, 537.1702, 255.0872, 145.0488 ]
[ 1, 0.6802106785137816, 0.4021088687016953, 0.24178029581168534, 0.20259510388803326, 0.20259510388803326, 0.18661690879115475, 0.18325416653445784, 0.17982855295450564, 0.17277368511627203, 0.16161498378886355, 0.16161498378886355, 0.15772007446912795 ]
7,995
washington_0957
train
canopus_train
washington_0957
[M+H]+
C29H34O15
COc1ccc(-c2cc(=O)c3c(O)c(OC)c(OC4OC(COC5OC(C)C(O)C(O)C5O)C(O)C(O)C4O)cc3o2)cc1
DUXQKCCELUKXOE-UHFFFAOYSA-N
Unknown (LCMS)
[ "C17O6H14", "C23O11H24", "C29O15H34", "C22O2H18", "C25O9H32", "C23OH7", "C12O9H26", "C23O11H25", "C20O3H26" ]
[ 315.0849, 477.1383, 623.1956, 315.1382, 477.2057, 300.0578, 315.1628, 478.1394, 315.1952 ]
[ 1, 0.9856451882166481, 0.684924185689568, 0.19187783128273891, 0.1521812895631774, 0.1420916033865799, 0.13567811565939294, 0.12894602896094978, 0.12184254470714484 ]
7,996
washington_0962
train
canopus_train
washington_0962
[M+H]+
C35H34O18
CC(=O)OCC1OC(Oc2cc(OC(C)=O)c3c(=O)c(-c4ccc(OC(C)=O)c(OC(C)=O)c4)coc3c2)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O
WSMQBJMPWPNLTJ-UHFFFAOYSA-N
Unknown (LCMS)
[ "C33O17H32", "C8O4H8", "C19O8H14", "C6O2H4", "C17O7H12", "C14O9H18", "C12O7H14", "C28O4H12", "C10O5H10", "C35O18H34", "C17O9H22", "C14O14H20", "C7O3H6" ]
[ 701.1721, 169.0485, 371.0749, 109.0272, 329.0676, 331.1012, 271.0832, 413.0804, 211.0626, 743.1778, 371.1348, 413.0929, 139.038 ]
[ 1, 0.8006609360452251, 0.7734576755186024, 0.597011870739206, 0.5543507787441149, 0.5382123596505421, 0.41081107954027707, 0.4015084905827965, 0.34039538426988375, 0.27259366240962796, 0.19437946217350605, 0.17744336024691904, 0.17744336024691904 ]
7,997
washington_0965
train
canopus_train
washington_0965
[M+H]+
C30H34O18
COc1cc(-c2oc3c(O)c(OC4OC(COC(C)=O)C(O)C(O)C4OC4OC(C)C(O)C(O)C4O)cc(O)c3c(=O)c2O)ccc1O
LLPAOCBYQCXXKS-UHFFFAOYSA-N
Unknown (LCMS)
[ "C16O8H12", "C24O14H24", "C30O18H34", "C6O3H6", "C14O9H20", "C8O6H12", "C6O2H4", "C4O3H6", "C19H8", "C15H6" ]
[ 333.0597, 537.1277, 683.1855, 127.0376, 333.1178, 205.0741, 109.0252, 103.0363, 237.0721, 187.0554 ]
[ 1, 0.30033388991969995, 0.2984742194699502, 0.21105314459656363, 0.19458138494594826, 0.1887716712732035, 0.1797052771539307, 0.176579729558261, 0.16348106283743935, 0.15292253159083996 ]
7,998
washington_0971
train
canopus_train
washington_0971
[M+H]+
C35H34O18
CC(=O)OCC1OC(Oc2cc(OC(C)=O)c3c(=O)c(-c4ccc(OC(C)=O)c(OC(C)=O)c4)coc3c2)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O
WSMQBJMPWPNLTJ-UHFFFAOYSA-N
Unknown (LCMS)
[ "C17O7H12", "C6O2H4", "C8O4H8", "C19O8H14", "C21O4H14", "C10O5H10", "C7O3H6", "C6O3H6", "C20O7H18", "C15O8H20", "C33O17H32", "C14O11H26" ]
[ 329.0655, 109.0274, 169.0483, 371.077, 331.0991, 211.0619, 139.0415, 127.0362, 371.112, 329.1208, 701.1828, 371.152 ]
[ 1, 0.8438116736509215, 0.7268732153558928, 0.6581083314802502, 0.2586376307428623, 0.23084189797220614, 0.2233531314201633, 0.2233531314201633, 0.20203050891044214, 0.19920476822239894, 0.1781741612749496, 0.1716929178792376 ]
7,999
washington_0974
train
canopus_train
washington_0974
[M+H]+
C30H34O18
COc1cc(-c2oc3c(O)c(OC4OC(COC(C)=O)C(O)C(O)C4OC4OC(C)C(O)C(O)C4O)cc(O)c3c(=O)c2O)ccc1O
LLPAOCBYQCXXKS-UHFFFAOYSA-N
Unknown (LCMS)
[ "C16O8H12", "C15O8H9", "C15O7H8", "C6O2H4" ]
[ 333.059, 318.0356, 301.0322, 109.0258 ]
[ 1, 0.24610013390585375, 0.1797261263270374, 0.1681183970419565 ]
8,000
washington_0977
train
canopus_train
washington_0977
[M+H]+
C26H26O12
CC=CC(=O)OCC1OC(Oc2cc(O)c3c(=O)cc(-c4ccc(O)c(OC)c4)oc3c2)C(O)C(O)C1O
OAZSPRBLFZZMMR-UHFFFAOYSA-N
Unknown (LCMS)
[ "C16O6H12", "C15O6H9", "C14O5H9", "C21O2H16" ]
[ 301.0695, 286.0448, 258.05, 301.118 ]
[ 1, 0.5773502691896257, 0.23927371020851113, 0.23660017702001684 ]
8,002
washington_0978
train
canopus_train
washington_0978
[M+H]+
C21H16O6
COc1cc2cc3c(c(-c4ccc5c(c4)OCO5)c2cc1OC)C(=O)OC3
RTDRYYULUYRTAN-UHFFFAOYSA-N
Unknown (LCMS)
[ "C17O2H10", "C18O3H10", "C16OH10", "C17O2H9", "C16OH9", "C17O2H11", "C19O4H10", "C15OH8", "C16O2H8", "C18O3H11", "C16H10", "C17OH9", "C16OH11", "C19O3H12", "C20O4H16", "C18O4H10", "C16H9", "C18O3H12", "C18O2H14", "C18O3H9", "C17OH11", "C17O3H11", "C17OH10", "C17O2H8", "C19O3H14", "C18O4H9", "C15H9", "C16OH7", "C18O2H10", "C18O2H11", "C16O2H10", "C18O2H9", "C18O3H14", "C17OH12", "C19O4H12", "C17O3H8", "C16H8", "C17O3H9", "C17O4H8", "C14OH8", "C9O6H12", "C17O3H10", "C20O5H14" ]
[ 247.0746, 275.0701, 219.0806, 246.0681, 218.0715, 248.0804, 303.0631, 205.064, 233.0613, 276.0745, 203.0831, 230.0708, 220.0876, 289.0868, 321.1091, 291.0649, 202.0748, 277.0847, 263.1065, 274.0624, 232.0887, 264.0782, 231.0782, 245.0563, 291.1037, 290.0604, 190.0784, 216.0533, 259.073, 260.0789, 235.0735, 258.0704, 279.0979, 233.0931, 305.0831, 261.0513, 201.0703, 262.0624, 277.0544, 193.0648, 217.0737, 263.0697, 335.0914 ]
[ 1, 0.9550063020928381, 0.8660254037844386, 0.8471083712209392, 0.8050764858994133, 0.7787692093820103, 0.7453559924999299, 0.7136240321480628, 0.6972166887783963, 0.6419011115717412, 0.5931710140017395, 0.5813458204571208, 0.5733268733486193, 0.5610836076867821, 0.5314201797141386, 0.504608392349582, 0.504608392349582, 0.4953487361146391, 0.4953487361146391, 0.485912657903775, 0.4714045207910317, 0.4714045207910317, 0.4714045207910317, 0.46147910349544863, 0.46147910349544863, 0.45643546458763845, 0.45643546458763845, 0.44617717789469474, 0.44095855184409843, 0.42491829279939874, 0.41943524640393054, 0.40253824294970664, 0.40253824294970664, 0.39086797998528583, 0.36641405439647, 0.3600411499115478, 0.3600411499115478, 0.3469443332443555, 0.34020690871988585, 0.34020690871988585, 0.3333333333333333, 0.3191423692521127, 0.31180478223116176 ]
8,003
washington_0980
train
canopus_train
washington_0980
[M+H]+
C42H44O22
CC(=O)Oc1ccc(-c2coc3cc(OC4OC(COC5OCC(OC(C)=O)C(OC(C)=O)C5OC(C)=O)C(OC(C)=O)C(OC(C)=O)C4OC(C)=O)cc(OC(C)=O)c3c2=O)cc1
PWNURKDPPRSGQU-UHFFFAOYSA-N
Unknown (LCMS)
[ "C7O3H6", "C17O6H12", "C7O4H8", "C15O5H10", "C16H6", "C6O2H4" ]
[ 139.0376, 313.069, 157.0487, 271.062, 199.0567, 109.0291 ]
[ 1, 0.6724653603292547, 0.6670947580654774, 0.27763499813443165, 0.21022182773224896, 0.15036782582101038 ]
8,004
washington_1012
train
canopus_train
washington_1012
[M+H]+
C34H40O19
COc1cc2ccc(=O)oc2cc1OC1OC(COC2OC(C)C(OC(C)=O)C(OC(C)=O)C2OC(C)=O)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O
SRRSXTUHQTVABO-UHFFFAOYSA-N
Unknown (LCMS)
[ "C8O3H8", "C12O7H16", "C10O5H12", "C6O2H6", "C34O19H40", "C28O14H30", "C18O10H22", "C10O4H8", "C18O3H8", "C17O3H20", "C9O2H12" ]
[ 153.0537, 273.0969, 213.0764, 111.0447, 753.2272, 591.1671, 399.1317, 193.0513, 273.056, 273.1446, 153.0946 ]
[ 1, 0.7052532870911553, 0.5385650898646722, 0.35888133347713225, 0.3137344727181375, 0.25887392067622944, 0.22419139168289232, 0.21219372754742588, 0.15518946366782718, 0.1482886671186019, 0.1482886671186019 ]
8,006
washington_1019
train
canopus_train
washington_1019
[M+H]+
C17H14O6
COc1ccc(-c2oc3cc(O)ccc3c(=O)c2O)cc1OC
LTSJJOKAWSCMBC-UHFFFAOYSA-N
Unknown (LCMS)
[ "C17O6H14", "C16O6H10", "C16O6H11", "C15O5H10" ]
[ 315.0852, 299.0549, 300.0662, 271.0613 ]
[ 1, 0.6926908601986103, 0.43911856269989696, 0.36678215330365077 ]
8,007
washington_1026
train
canopus_train
washington_1026
[M+H]+
C17H14O6
COc1ccc(-c2oc3cc(O)ccc3c(=O)c2O)cc1OC
LTSJJOKAWSCMBC-UHFFFAOYSA-N
Unknown (LCMS)
[ "C16O6H10", "C15O5H10", "C7O3H4", "C15O5H10", "C15O4H9", "C13O2H8", "C14O4H10", "C8O3H4" ]
[ 299.053, 271.0581, 137.0236, 271.0648, 254.0549, 197.0604, 243.0691, 149.0232 ]
[ 1, 0.6666666666666666, 0.6324555320336759, 0.5962847939999439, 0.5235208439728777, 0.4944132324730442, 0.4472135954999579, 0.4036867138796656 ]
8,009
washington_1057
train
canopus_train
washington_1057
[M+H]+
C23H32O4
CC(=O)OC1CC2(C)C(C(C)=O)CCC2C2CCC3=CC(=O)CCC3(C)C12
IWRPVTXREVYBHT-UHFFFAOYSA-N
Unknown (LCMS)
[ "C21O2H28", "C21OH26", "C23O4H32", "C19H24", "C19OH26", "C17OH18", "C13H16", "C17H16", "C10OH10", "C19OH24", "C13H14", "C7OH8", "C15OH20", "C16OH20", "C15OH16", "C19O2H24", "C11OH12", "C12OH12", "C12H14" ]
[ 313.2148, 295.2039, 373.237, 253.1922, 271.2021, 239.1426, 173.1326, 221.1334, 147.0785, 269.1908, 171.1147, 109.0661, 217.1547, 229.1601, 213.1261, 285.1812, 161.0931, 173.0977, 159.1195 ]
[ 1, 0.8494088103515314, 0.46963895458485067, 0.400933490184347, 0.33208488949630893, 0.2768312013099166, 0.24835910088147406, 0.24071544452661292, 0.23680111138915752, 0.23680111138915752, 0.23680111138915752, 0.22877160793711016, 0.22877160793711016, 0.22877160793711016, 0.20734187759738137, 0.20734187759738137, 0.20278435671200776, 0.1981220241381511, 0.1933472978091327 ]
8,011
washington_1059
train
canopus_train
washington_1059
[M+H]+
C7H8N4O3
Cn1c(=O)[nH]c2c([nH]c(=O)n2C)c1=O
UARKDOLETOEBCU-UHFFFAOYSA-N
Unknown (LCMS)
[ "C5N3O2H5", "C7N4O3H8", "C6N4O2H8", "C6N3O3H3", "C4N2O2H4" ]
[ 140.0458, 197.0672, 169.0727, 166.0213, 113.0317 ]
[ 1, 0.5333692516640697, 0.5293131528623707, 0.30794088102571987, 0.30794088102571987 ]
8,012
washington_1062
train
canopus_train
washington_1062
[M+H]+
C21H13ClO3
O=c1oc2cc(O)ccc2c(-c2ccccc2)c1-c1ccccc1Cl
JBSCMIAEEWZQBR-UHFFFAOYSA-N
Unknown (LCMS)
[ "C21O3H13Cl", "C20O2H13", "C19OH13Cl", "C13OH8", "C20OH13", "C21O3H12", "C20OH12", "C19OH12", "C20O2H13Cl", "C19H11Cl" ]
[ 349.0614, 286.0971, 293.0731, 181.0655, 270.1016, 313.0867, 269.0938, 257.0979, 321.065, 275.0594 ]
[ 1, 0.4232242596382681, 0.4105878413676265, 0.25143267648537193, 0.227429413073671, 0.21442250696755896, 0.2099078433074675, 0.19574007317156783, 0.14182715723279385, 0.14182715723279385 ]
8,014
washington_1066
train
canopus_train
washington_1066
[M+H]+
C21H13ClO3
O=c1oc2cc(O)ccc2c(-c2ccccc2)c1-c1ccccc1Cl
JBSCMIAEEWZQBR-UHFFFAOYSA-N
Unknown (LCMS)
[ "C7O3H13Cl", "C19OH12", "C19H10", "C20O2H13", "C20OH11", "C19O2H10", "C19H12", "C13H7Cl", "C20O2H12", "C20OH12", "C20O2H11", "C13OH7Cl", "C21O3H12", "C20H11", "C20H9", "C12H7", "C20H10", "C18H11", "C18H9", "C18H12", "C19H11Cl", "C19OH13Cl", "C19OH10", "C20H12", "C19OH13", "C7O2H13Cl" ]
[ 181.0636, 257.0947, 239.0838, 286.0972, 268.0863, 271.074, 241.1003, 199.0311, 285.0888, 269.096, 284.0819, 215.0257, 313.0845, 252.0921, 250.0755, 152.0617, 251.0858, 228.0903, 226.0748, 229.098, 275.0589, 293.0692, 255.0757, 253.105, 258.1087, 165.0666 ]
[ 1, 0.9745803967897927, 0.8676956568381294, 0.7884298457197201, 0.6692357192174129, 0.6575959492214292, 0.6088155473182092, 0.5959969422844007, 0.5927489783638191, 0.562674254433519, 0.55923278940108, 0.5522855285260561, 0.5048031842473409, 0.4931969619160719, 0.4853053013529066, 0.44807611046807744, 0.43049760200050513, 0.39787078090902617, 0.39787078090902617, 0.35694975474585694, 0.35149982013099745, 0.32287320150037885, 0.31683765619967014, 0.31068488300060004, 0.31068488300060004, 0.29144825431298255 ]
8,016
washington_1067
train
canopus_train
washington_1067
[M+H]+
C20H22O7
COc1cc(O)c(C(=O)C=Cc2cc(OC)c(OC)cc2OC)c(OC)c1
VHCQVGQULWFQTM-UHFFFAOYSA-N
Unknown (LCMS)
[ "C9O4H8", "C8O4H5", "C10O4H6", "C7O3H5", "C10O3H9", "C9O3H6", "C11O4H9", "C7OH6", "C6O2H5", "C8O3H6", "C7O2H4", "C8O2H6", "C7O3H4", "C9O2H10", "C7O2H8", "C10O3H12", "C6O2H6", "C7O2H6" ]
[ 181.0487, 166.0255, 191.0335, 138.031, 178.0621, 163.0398, 206.0558, 107.0503, 110.0363, 151.0381, 121.0246, 135.0418, 137.0206, 151.0753, 125.0572, 181.0831, 111.0466, 123.0405 ]
[ 1, 0.43219682101310214, 0.3740031639407698, 0.32423136401487596, 0.31194020233840675, 0.3020348021673053, 0.2857763368140974, 0.28271981752531333, 0.23209093756861118, 0.21049773458191456, 0.1910235814974091, 0.188735791405415, 0.18407492902644387, 0.1667390517587511, 0.16144439265601485, 0.15597010116920337, 0.15597010116920337, 0.14440025462600684 ]
8,017
washington_1085
train
canopus_train
washington_1085
[M+H]+
C10H15N3O5
Cc1cn(C2OC(CO)C(O)C2O)c(=O)nc1N
ZAYHVCMSTBRABG-UHFFFAOYSA-N
Unknown (LCMS)
[ "C5N3OH7", "C6N3H11", "C7N2H13", "C5N2OH4", "C7OH7", "C10N3O5H15", "C8NOH6", "C6NO2H8", "C3N3O2H4", "C7O2H10", "C8NO3H2" ]
[ 126.0659, 126.0987, 126.1166, 109.0392, 108.0565, 258.113, 133.0514, 127.0633, 115.0359, 127.0792, 161.0126 ]
[ 1, 0.16383550399860478, 0.11221837166799499, 0.09185299499312434, 0.07478903938729405, 0.0539079620346274, 0.03749882817992878, 0.03749882817992878, 0.03622730977973154, 0.03010304574149961, 0.028503494907179888 ]
8,018
washington_1097
train
canopus_train
washington_1097
[M+H]+
C14H19N5O5
CC(C)C(=O)Nc1nc2c(ncn2C2CC(O)C(CO)O2)c(=O)[nH]1
SIDXEQFMTMICKG-UHFFFAOYSA-N
Unknown (LCMS)
[ "C9N5O2H11", "C5N5OH5", "C8NO5H13", "C5O3H8", "C12N2O2H17", "C4O5H6", "C3N4O3H11", "C9NOH13" ]
[ 222.0982, 152.0564, 204.0873, 117.0541, 222.1389, 135.0282, 152.0905, 152.1103 ]
[ 1, 0.7802492250312355, 0.3397033360977087, 0.280992473698315, 0.2163386914980429, 0.1927592466998186, 0.15471625771114977, 0.10858142093933343 ]
8,019
washington_1102
train
canopus_train
washington_1102
[M+H]+
C17H14O4
COc1ccccc1-c1cc(=O)c2c(OC)cccc2o1
QNKIRTADURZGPG-UHFFFAOYSA-N
Unknown (LCMS)
[ "C17O4H14", "C16O4H11", "C7O3H4", "C16O3H8", "C15O3H11", "C16O4H10", "C16O3H10", "C8O3H6", "C8O3H5", "C9OH6", "C15O2H9", "C9OH7", "C15O3H10", "C16O3H9", "C13OH8", "C8O2H8", "C7O3H3", "C7O2H5", "C6O2H3", "C10O3H6", "C9H6" ]
[ 283.0959, 268.072, 137.0231, 249.0529, 240.0775, 267.0652, 251.0677, 151.0387, 150.0295, 131.0514, 222.066, 132.0558, 239.0658, 250.0635, 181.0656, 137.0585, 136.0186, 122.034, 108.0218, 175.0407, 115.0532 ]
[ 1, 0.840587191400931, 0.5445638232820851, 0.2583093019351228, 0.1849791332184843, 0.16886207321919508, 0.1538406702100078, 0.14913494500642746, 0.14328422047021458, 0.13508965857535607, 0.12176817269459247, 0.11576600490984328, 0.11452783022072412, 0.10943513103291656, 0.09990014975043672, 0.09700387582319576, 0.07920333294637705, 0.07920333294637705, 0.07738232325341368, 0.07738232325341368, 0.07738232325341368 ]
8,021
washington_1112
train
canopus_train
washington_1112
[M+H]+
C17H14O4
COc1ccccc1-c1cc(=O)c2c(OC)cccc2o1
QNKIRTADURZGPG-UHFFFAOYSA-N
Unknown (LCMS)
[ "C7O3H4", "C13O2H8", "C9OH6", "C16O3H8", "C6O2H3", "C15O3H11", "C15O4H7", "C15O3H10", "C13OH8", "C16O3H10", "C16O4H10", "C6O2H2", "C15O3H7", "C7O2H4", "C9OH7", "C9O2H6", "C7O2H5", "C15O3H8", "C8O3H5", "C14O3H8", "C15O2H8", "C13H8", "C16O4H11", "C15O2H9", "C8OH5", "C8H6", "C7O3H3", "C8O3H6", "C8H8", "C12H7", "C15O4H8", "C9OH4", "C14OH8", "C8H7", "C6O2H4", "C11H8", "C14O2H10", "C7O2H5", "C15O2H10", "C9H6", "C12OH7", "C15OH8", "C8O2H6", "C14OH9", "C14O2H7", "C16O3H9", "C9OH7" ]
[ 137.023, 197.0599, 131.0486, 249.055, 108.0207, 240.0777, 252.0418, 239.0687, 181.0634, 251.0691, 267.067, 107.0137, 236.0463, 121.0256, 132.059, 147.0421, 122.0334, 237.0528, 150.0302, 225.053, 221.0588, 165.0703, 268.0761, 222.0673, 118.0407, 103.0548, 136.016, 151.0357, 105.0684, 152.0609, 253.0511, 129.0328, 193.0659, 104.0626, 109.0298, 141.0717, 211.0761, 122.0398, 223.0751, 115.0554, 168.0563, 205.0628, 135.0456, 194.0759, 208.052, 250.0593, 132.0533 ]
[ 1, 0.5639336852976842, 0.48231381853769706, 0.43411635334895426, 0.3728096613295894, 0.34576352411065303, 0.3380119247135043, 0.31078001339461886, 0.3001766264503914, 0.28918471157500036, 0.2658408886756753, 0.26361623961801284, 0.25336370780648737, 0.25102850860394305, 0.24509318917116377, 0.23901052408683565, 0.23653366424831082, 0.2302249629577657, 0.2224184449732327, 0.21705817667447713, 0.208759869602984, 0.20734453213405288, 0.20448447057015862, 0.20011775096692758, 0.18953790437984167, 0.18160389985590608, 0.17997513242697827, 0.16813254068367942, 0.16279363250585785, 0.15913488141485851, 0.15539000669730943, 0.15539000669730943, 0.14959702446604026, 0.14357048887844687, 0.14357048887844687, 0.13940813812423225, 0.13940813812423225, 0.13727964461091605, 0.135117625325987, 0.12841334907803387, 0.12374219943053287, 0.12133920952907253, 0.12133920952907253, 0.1138262681319358, 0.11120922248661635, 0.10852908833723857, 0.10852908833723857 ]
8,024
washington_1131
train
canopus_train
washington_1131
[M+H]+
C11H9ClN2O
O=C1NCCc2c1[nH]c1c(Cl)cccc21
ILCLBYYAGZLAGC-UHFFFAOYSA-N
Unknown (LCMS)
[ "C11N2OH9Cl", "C10N2H9Cl", "C10N2H9", "C9NH8Cl", "C10NH8Cl", "C10NH8", "C10N2H8Cl", "C10NOH6Cl", "C9NH6Cl", "C11NOH6Cl", "C10N2H7Cl", "C9NH8", "C10NH6Cl" ]
[ 221.0462, 193.0512, 158.0822, 166.04, 178.0407, 143.0738, 192.0409, 192.0179, 164.028, 204.0183, 191.0367, 131.0728, 176.025 ]
[ 1, 0.5444391434633338, 0.30874675289255704, 0.23339060750069085, 0.213055500729938, 0.1521520609770211, 0.14292197478371924, 0.13970983483009486, 0.12604533405465518, 0.12423163756884463, 0.12052239146818768, 0.12052239146818768, 0.11070688562888419 ]
8,025
washington_1141
train
canopus_train
washington_1141
[M+H]+
C18H16O7
COc1cc(-c2oc3cc(O)ccc3c(=O)c2O)cc(OC)c1OC
NJNGYVOYOVPWBB-UHFFFAOYSA-N
Unknown (LCMS)
[ "C18O7H16", "C16O5H11", "C9O3H10", "C7O3H4", "C17O6H11", "C6O2", "C16O7H10", "C16O6H8", "C16O5H13" ]
[ 345.0942, 284.0686, 167.068, 137.024, 312.0572, 104.9935, 315.0487, 297.0423, 286.0791 ]
[ 1, 0.5201809639866857, 0.4058397249567139, 0.3960590171906697, 0.3372321013724501, 0.3372321013724501, 0.31931298801289854, 0.3067859955389482, 0.30032661958503204 ]
8,027
washington_1142
train
canopus_train
washington_1142
[M+H]+
C18H16O6
COc1cc(-c2oc3ccccc3c(=O)c2O)cc(OC)c1OC
MWFLTXAQDCOKEK-UHFFFAOYSA-N
Unknown (LCMS)
[ "C18O6H16", "C16O4H11", "C16O6H10", "C9O3H10", "C9O3H11", "C17O5H12", "C16O4H10", "C7O2H4", "C16O5H8", "C17O5H13", "C16O4H12", "C17O5H11", "C15O3H10", "C10O4H8", "C17O6H12", "C16O5H12", "C10O3H6", "C15O4H10", "C17O5H10", "C9O3H8", "C15O3H12", "C7OH4" ]
[ 329.101, 268.0723, 299.0513, 167.0678, 168.0761, 297.0756, 267.0638, 121.0294, 281.0419, 298.084, 269.0765, 296.0624, 239.0719, 193.0495, 313.0718, 285.0767, 175.0395, 255.0602, 295.0625, 165.0512, 241.0817, 105.0342 ]
[ 1, 0.581066585155061, 0.5600474413220413, 0.4859653913846296, 0.37691699439559184, 0.3489573293572971, 0.3327177587852354, 0.3242931569745446, 0.3242931569745446, 0.3097433767001227, 0.30675061688513294, 0.2975918103860657, 0.264784253887974, 0.24675009393329228, 0.24675009393329228, 0.24675009393329228, 0.2429826956923148, 0.219021642092276, 0.21476838979377888, 0.2104291871495683, 0.2059986027968237, 0.20147060804012837 ]
8,028
washington_1147
train
canopus_train
washington_1147
[M+H]+
C18H16O7
COc1cc(-c2oc3cc(O)ccc3c(=O)c2O)cc(OC)c1OC
NJNGYVOYOVPWBB-UHFFFAOYSA-N
Unknown (LCMS)
[ "C15O5H8", "C7O3H4", "C15O4H10", "C14O4H8", "C16O5H10", "C13O5H8", "C16O6H10", "C9O2H6", "C11O7H9", "C11O3H8", "C14O5H10", "C16O7H10" ]
[ 269.0474, 137.0222, 255.0629, 241.0499, 283.0578, 245.0415, 299.0562, 147.0418, 254.0442, 189.056, 259.055, 315.052 ]
[ 1, 0.9438798074485389, 0.8842048302391148, 0.8633970960424557, 0.7507571935295483, 0.7135060680126757, 0.7006490497453707, 0.674199862463242, 0.6605782590758164, 0.6605782590758164, 0.6466697906828632, 0.6324555320336759 ]
8,029