ACCESSION: MSBNK-NaToxAq-NA002689
RECORD_TITLE: Colchicine; LC-ESI-ITFT; MS2; CE: 45%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 45% (nominal)
AC$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$SPLASH: splash10-08ir-0069000000-75d97fd3ad99685e2656
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
137.06 C8H9O2+ 1 137.0597 2.02
152.0706 C8H10NO2+ 1 152.0706 -0.3
165.0789 C9H11NO2+ 1 165.0784 2.88
181.0857 C10H13O3+ 1 181.0859 -1.04
193.0729 C10H11NO3+ 1 193.0733 -2.24
203.0933 C12H13NO2+ 1 203.0941 -3.8
207.1011 C12H15O3+ 1 207.1016 -2.08
234.1128 C13H16NO3+ 1 234.1125 1.31
235.0756 C16H11O2+ 1 235.0754 0.93
239.1071 C16H15O2+ 1 239.1067 2.01
242.0942 C15H14O3+ 1 242.0937 1.79
249.0914 C17H13O2+ 1 249.091 1.56
250.1 C17H14O2+ 1 250.0988 4.85
251.1062 C17H15O2+ 1 251.1067 -1.9
255.1019 C16H15O3+ 1 255.1016 1.43
266.094 C17H14O3+ 1 266.0937 0.78
267.1018 C17H15O3+ 1 267.1016 0.84
268.1092 C17H16O3+ 1 268.1094 -0.69
270.0894 C16H14O4+ 1 270.0887 2.87
270.1249 C17H18O3+ 1 270.125 -0.44
273.1125 C16H17O4+ 1 273.1121 1.36
277.0854 C18H13O3+ 1 277.0859 -1.85
278.0936 C18H14O3+ 1 278.0937 -0.57
279.0665 C17H11O4+ 2 279.0652 4.89
279.1018 C18H15O3+ 1 279.1016 0.7
281.1178 C18H17O3+ 1 281.1172 1.91
282.1251 C18H18O3+ 1 282.125 0.02
283.0965 C17H15O4+ 1 283.0965 0.22
283.1317 C18H19O3+ 1 283.1329 -4.01
284.105 C17H16O4+ 1 284.1043 2.54
285.1124 C17H17O4+ 1 285.1121 0.77
286.1196 C17H18O4+ 1 286.12 -1.3
287.0917 C16H15O5+ 1 287.0914 0.92
293.082 C18H13O4+ 1 293.0808 4.04
294.0893 C18H14O4+ 1 294.0887 2.22
294.1121 C18H16NO3+ 1 294.1125 -1.22
295.0969 C18H15O4+ 1 295.0965 1.24
295.121 C18H17NO3+ 1 295.1203 2.36
297.1371 C18H19NO3+ 1 297.1359 4
298.0845 C17H14O5+ 1 298.0836 3.07
298.1202 C18H18O4+ 1 298.12 0.79
298.144 C18H20NO3+ 1 298.1438 0.67
300.1237 C17H18NO4+ 1 300.123 2.13
301.1078 C17H17O5+ 1 301.1071 2.51
301.1301 C17H19NO4+ 1 301.1309 -2.48
302.1145 C17H18O5+ 1 302.1149 -1.28
308.1291 C19H18NO3+ 1 308.1281 3.29
309.1126 C19H17O4+ 1 309.1121 1.39
309.1359 C19H19NO3+ 1 309.1359 -0.11
310.1199 C19H18O4+ 1 310.12 -0.14
311.0917 C18H15O5+ 1 311.0914 1.03
311.1158 C18H17NO4+ 1 311.1152 1.79
312.1225 C18H18NO4+ 1 312.123 -1.58
313.1067 C18H17O5+ 1 313.1071 -1.01
313.144 C19H21O4+ 1 313.1434 1.89
314.1026 C17H16NO5+ 1 314.1023 1.1
314.1396 C18H20NO4+ 1 314.1387 2.92
316.155 C18H22NO4+ 1 316.1543 2.24
323.1524 C20H21NO3+ 1 323.1516 2.36
324.1232 C19H18NO4+ 1 324.123 0.55
325.1308 C19H19NO4+ 1 325.1309 -0.24
326.1156 C19H18O5+ 1 326.1149 2.26
326.139 C19H20NO4+ 1 326.1387 0.84
327.146 C19H21NO4+ 1 327.1465 -1.44
328.1185 C18H18NO5+ 1 328.1179 1.81
330.1692 C19H24NO4+ 1 330.17 -2.46
336.1223 C20H18NO4+ 1 336.123 -2.28
339.1474 C20H21NO4+ 1 339.1465 2.68
340.1548 C20H22NO4+ 1 340.1543 1.29
341.1389 C20H21O5+ 1 341.1384 1.71
342.1341 C19H20NO5+ 1 342.1336 1.59
343.1421 C19H21NO5+ 1 343.1414 2.09
352.1181 C20H18NO5+ 1 352.1179 0.52
354.1708 C21H24NO4+ 1 354.17 2.24
357.1574 C20H23NO5+ 1 357.1571 0.78
358.1651 C20H24NO5+ 1 358.1649 0.66
367.1412 C21H21NO5+ 1 367.1414 -0.63
382.1657 C22H24NO5+ 1 382.1649 2.07
400.1761 C22H26NO6+ 1 400.1755 1.54
PK$NUM_PEAK: 79
PK$PEAK: m/z int. rel.int.
137.06 2385.2 59
152.0706 2146.3 53
165.0789 2072.1 51
181.0857 3733 92
193.0729 1032.8 25
203.0933 1570.4 38
207.1011 2076.1 51
234.1128 7198.5 178
235.0756 1093.8 27
239.1071 1628.7 40
242.0942 1602.6 39
249.0914 2126.1 52
250.1 1913.5 47
251.1062 1431.2 35
255.1019 2557.9 63
266.094 3704.8 91
267.1018 9559.2 237
268.1092 2392.7 59
270.0894 2328.5 57
270.1249 2333.7 57
273.1125 1805.8 44
277.0854 2850.7 70
278.0936 7694.2 190
279.0665 1773.1 43
279.1018 3022.4 74
281.1178 9582.2 237
282.1251 32679 810
283.0965 5798.6 143
283.1317 1593 39
284.105 2366.4 58
285.1124 16119.9 399
286.1196 1449.6 35
287.0917 1894.1 46
293.082 1571.5 38
294.0893 4308.4 106
294.1121 2530.3 62
295.0969 10249 254
295.121 8229.1 204
297.1371 3412.4 84
298.0845 1781.9 44
298.1202 11617.9 288
298.144 8240 204
300.1237 2974.3 73
301.1078 1230.8 30
301.1301 1993 49
302.1145 3235.1 80
308.1291 1769.3 43
309.1126 10274.9 254
309.1359 2034.4 50
310.1199 40269.1 999
311.0917 11568.5 286
311.1158 5204.4 129
312.1225 2325.1 57
313.1067 3363.6 83
313.144 9136.9 226
314.1026 1141.8 28
314.1396 3109.4 77
316.155 4313.6 107
323.1524 1261 31
324.1232 3909 96
325.1308 4079.8 101
326.1156 16642.1 412
326.139 19565.8 485
327.146 2576.4 63
328.1185 10718.6 265
330.1692 1198 29
336.1223 1126.9 27
339.1474 5761.2 142
340.1548 10349.6 256
341.1389 17800.1 441
342.1341 5359.1 132
343.1421 4519.2 112
352.1181 1684 41
354.1708 2073.3 51
357.1574 1391.3 34
358.1651 31443.3 780
367.1412 3698.5 91
382.1657 6974.3 173
400.1761 11576.9 287
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