ACCESSION: MSBNK-NaToxAq-NA002687
RECORD_TITLE: Colchicine; LC-ESI-ITFT; MS2; CE: 35%; R=15000; [M+H]+
DATE: 2020.02.21
AUTHORS: Tobias Schulze, Martin Krauss, Helmholtz Centre for Environmental Research GmbH - UFZ, Leipzig, Germany
LICENSE: CC0
COPYRIGHT: Copyright (C) 2020 by Helmholtz Centre for Environmental Research GmbH - UFZ, Leipzig, Germany
COMMENT: CONFIDENCE Reference Standard (Level 1)
COMMENT: INTERNAL_ID 2258
CH$NAME: Colchicine
CH$NAME: N-[(7S)-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C22H25NO6
CH$EXACT_MASS: 399.1682
CH$SMILES: CC(=O)N[C@H]1CCC2=CC(=C(C(=C2C3=CC=C(C(=O)C=C13)OC)OC)OC)OC
CH$IUPAC: InChI=1S/C22H25NO6/c1-12(24)23-16-8-6-13-10-19(27-3)21(28-4)22(29-5)20(13)14-7-9-18(26-2)17(25)11-15(14)16/h7,9-11,16H,6,8H2,1-5H3,(H,23,24)/t16-/m0/s1
CH$LINK: CAS
64-86-8
CH$LINK: CHEBI
27882
CH$LINK: KEGG
C07592
CH$LINK: PUBCHEM
CID:6167
CH$LINK: INCHIKEY
IAKHMKGGTNLKSZ-INIZCTEOSA-N
CH$LINK: CHEMSPIDER
5933
CH$LINK: COMPTOX
DTXSID5024845
AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 35% (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50x2.1 mm, Phenomenex
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5/0 at 32 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 9.282 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 116.9858
MS$FOCUSED_ION: PRECURSOR_M/Z 400.1755
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.14.1
PK$SPLASH: splash10-0zfr-0029300000-6218da40ac5c318edc39
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
137.0597 C8H9O2+ 1 137.0597 0.01
181.0866 C10H13O3+ 1 181.0859 4.01
207.1009 C12H15O3+ 1 207.1016 -3.03
234.1127 C13H16NO3+ 1 234.1125 0.92
239.1075 C16H15O2+ 1 239.1067 3.61
267.1012 C17H15O3+ 1 267.1016 -1.33
268.1097 C17H16O3+ 1 268.1094 1.25
277.0854 C18H13O3+ 1 277.0859 -1.85
278.0934 C18H14O3+ 1 278.0937 -1.34
281.1171 C18H17O3+ 1 281.1172 -0.37
282.125 C18H18O3+ 1 282.125 -0.31
283.0972 C17H15O4+ 1 283.0965 2.59
284.1038 C17H16O4+ 1 284.1043 -1.76
285.1122 C17H17O4+ 1 285.1121 0.34
294.0889 C18H14O4+ 1 294.0887 0.77
295.096 C18H15O4+ 1 295.0965 -1.66
295.1208 C18H17NO3+ 1 295.1203 1.74
298.12 C18H18O4+ 1 298.12 0.28
298.1437 C18H20NO3+ 1 298.1438 -0.36
302.1157 C17H18O5+ 1 302.1149 2.76
308.1285 C19H18NO3+ 1 308.1281 1.31
309.1124 C19H17O4+ 1 309.1121 0.69
309.1348 C19H19NO3+ 1 309.1359 -3.67
310.1199 C19H18O4+ 1 310.12 -0.33
311.092 C18H15O5+ 1 311.0914 1.81
313.1074 C18H17O5+ 1 313.1071 1.13
313.1435 C19H21O4+ 1 313.1434 0.23
316.1546 C18H22NO4+ 1 316.1543 0.79
323.1513 C20H21NO3+ 1 323.1516 -0.86
324.1223 C19H18NO4+ 1 324.123 -2.28
325.1317 C19H19NO4+ 1 325.1309 2.67
326.1149 C19H18O5+ 1 326.1149 0.2
326.1388 C19H20NO4+ 1 326.1387 0.28
327.1454 C19H21NO4+ 1 327.1465 -3.4
329.1261 C18H19NO5+ 1 329.1258 1.12
330.1329 C18H20NO5+ 1 330.1336 -2.07
330.1702 C19H24NO4+ 1 330.17 0.59
339.1466 C20H21NO4+ 1 339.1465 0.34
340.1543 C20H22NO4+ 1 340.1543 -0.15
341.1384 C20H21O5+ 1 341.1384 0.01
342.1337 C19H20NO5+ 1 342.1336 0.26
343.1408 C19H21NO5+ 1 343.1414 -1.74
350.1374 C21H20NO4+ 1 350.1387 -3.7
352.1192 C20H18NO5+ 1 352.1179 3.64
354.1696 C21H24NO4+ 1 354.17 -0.95
357.1575 C20H23NO5+ 1 357.1571 1.12
358.1649 C20H24NO5+ 1 358.1649 0.07
367.1409 C21H21NO5+ 1 367.1414 -1.47
368.1492 C21H22NO5+ 1 368.1492 0
382.1649 C22H24NO5+ 1 382.1649 -0.09
400.1756 C22H26NO6+ 1 400.1755 0.24
PK$NUM_PEAK: 51
PK$PEAK: m/z int. rel.int.
137.0597 1144.7 6
181.0866 3268.3 19
207.1009 1040.5 6
234.1127 7692.2 45
239.1075 1204.4 7
267.1012 2994.1 17
268.1097 1662.5 9
277.0854 2466 14
278.0934 5680.2 33
281.1171 7529.6 44
282.125 32008.1 188
283.0972 1731.9 10
284.1038 1767 10
285.1122 12019.4 70
294.0889 2296.4 13
295.096 2828.9 16
295.1208 6262.4 36
298.12 9759 57
298.1437 7038.8 41
302.1157 2295.7 13
308.1285 2199.3 12
309.1124 16812.9 99
309.1348 1019 6
310.1199 46210 272
311.092 4066.1 23
313.1074 7573.7 44
313.1435 19778.7 116
316.1546 6687.2 39
323.1513 1231.6 7
324.1223 1373 8
325.1317 2987.2 17
326.1149 18074.2 106
326.1388 37188.4 219
327.1454 1869.8 11
329.1261 2008.9 11
330.1329 3343.2 19
330.1702 1849.8 10
339.1466 3756.9 22
340.1543 14381.4 84
341.1384 51151.9 301
342.1337 2054.8 12
343.1408 4163.9 24
350.1374 1482.9 8
352.1192 1610.3 9
354.1696 2763.3 16
357.1575 1650.7 9
358.1649 97160.9 573
367.1409 4946.6 29
368.1492 5288.8 31
382.1649 22027 129
400.1756 169385.2 999
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