ACCESSION: MSBNK-NaToxAq-NA002690
RECORD_TITLE: Colchicine; LC-ESI-ITFT; MS2; CE: 50%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 50% (nominal)
AC$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$SPLASH: splash10-03gi-0097000000-d5d8dd91816983e8512d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
137.0599 C8H9O2+ 1 137.0597 1.46
152.0711 C8H10NO2+ 1 152.0706 3.21
165.0785 C9H11NO2+ 1 165.0784 0.66
181.086 C10H13O3+ 1 181.0859 0.22
203.0942 C12H13NO2+ 1 203.0941 0.4
207.1024 C12H15O3+ 1 207.1016 4.11
219.0879 C12H13NO3+ 1 219.089 -4.97
234.1129 C13H16NO3+ 1 234.1125 1.7
235.0752 C16H11O2+ 1 235.0754 -0.76
238.0986 C16H14O2+ 1 238.0988 -1.12
239.1077 C16H15O2+ 1 239.1067 4.25
241.0854 C15H13O3+ 1 241.0859 -2.13
242.0931 C15H14O3+ 1 242.0937 -2.87
248.0838 C17H12O2+ 1 248.0832 2.66
249.0916 C17H13O2+ 1 249.091 2.42
250.0987 C17H14O2+ 1 250.0988 -0.33
251.0704 C16H11O3+ 1 251.0703 0.44
251.1068 C17H15O2+ 1 251.1067 0.47
252.0788 C16H12O3+ 1 252.0781 2.99
252.1142 C17H16O2+ 1 252.1145 -1.22
253.0868 C16H13O3+ 1 253.0859 3.65
255.0648 C15H11O4+ 1 255.0652 -1.65
255.1014 C16H15O3+ 1 255.1016 -0.49
265.0865 C17H13O3+ 1 265.0859 2.1
266.0939 C17H14O3+ 1 266.0937 0.66
267.1015 C17H15O3+ 1 267.1016 -0.19
268.1083 C17H16O3+ 1 268.1094 -4.22
269.0813 C16H13O4+ 1 269.0808 1.91
270.0893 C16H14O4+ 1 270.0887 2.31
270.1245 C17H18O3+ 1 270.125 -2.13
273.1113 C16H17O4+ 1 273.1121 -3.22
277.0862 C18H13O3+ 1 277.0859 1.13
278.0937 C18H14O3+ 1 278.0937 -0.02
279.0657 C17H11O4+ 1 279.0652 1.71
279.1005 C18H15O3+ 1 279.1016 -3.89
281.1174 C18H17O3+ 1 281.1172 0.5
282.1251 C18H18O3+ 1 282.125 0.13
283.0967 C17H15O4+ 1 283.0965 0.65
284.1043 C17H16O4+ 1 284.1043 -0.15
285.1124 C17H17O4+ 1 285.1121 0.88
287.0913 C16H15O5+ 1 287.0914 -0.25
293.0808 C18H13O4+ 1 293.0808 -0.02
293.1057 C18H15NO3+ 1 293.1046 3.61
294.0894 C18H14O4+ 1 294.0887 2.63
294.1127 C18H16NO3+ 1 294.1125 0.64
295.0968 C18H15O4+ 1 295.0965 1.03
295.1204 C18H17NO3+ 1 295.1203 0.29
296.0919 C17H14NO4+ 1 296.0917 0.68
296.1281 C18H18NO3+ 1 296.1281 0.04
297.1109 C18H17O4+ 1 297.1121 -3.99
297.1361 C18H19NO3+ 1 297.1359 0.61
298.0829 C17H14O5+ 1 298.0836 -2.15
298.1198 C18H18O4+ 1 298.12 -0.54
298.1441 C18H20NO3+ 1 298.1438 1.08
300.0996 C17H16O5+ 1 300.0992 1.24
300.1239 C17H18NO4+ 1 300.123 2.74
301.107 C17H17O5+ 1 301.1071 -0.03
301.1314 C17H19NO4+ 1 301.1309 1.88
302.1163 C17H18O5+ 2 302.1149 4.88
308.1048 C19H16O4+ 1 308.1043 1.73
308.1282 C19H18NO3+ 1 308.1281 0.22
309.1121 C19H17O4+ 1 309.1121 -0.1
309.1352 C19H19NO3+ 1 309.1359 -2.48
310.1194 C19H18O4+ 1 310.12 -1.91
311.0918 C18H15O5+ 1 311.0914 1.32
311.1157 C18H17NO4+ 1 311.1152 1.7
312.1222 C18H18NO4+ 1 312.123 -2.75
313.107 C18H17O5+ 1 313.1071 -0.23
313.1438 C19H21O4+ 1 313.1434 1.2
314.1387 C18H20NO4+ 1 314.1387 0.2
316.1547 C18H22NO4+ 1 316.1543 1.08
324.123 C19H18NO4+ 1 324.123 -0.11
325.1098 C22H15NO2+ 1 325.1097 0.26
325.1311 C19H19NO4+ 1 325.1309 0.69
326.1152 C19H18O5+ 1 326.1149 0.95
326.1389 C19H20NO4+ 1 326.1387 0.56
328.1176 C18H18NO5+ 1 328.1179 -1.17
329.1249 C18H19NO5+ 1 329.1258 -2.59
336.1216 C20H18NO4+ 1 336.123 -4.37
339.1464 C20H21NO4+ 1 339.1465 -0.38
340.1547 C20H22NO4+ 1 340.1543 1.11
341.1384 C20H21O5+ 1 341.1384 0.19
342.1339 C19H20NO5+ 1 342.1336 0.79
343.1422 C19H21NO5+ 1 343.1414 2.27
352.1196 C20H18NO5+ 1 352.1179 4.77
358.165 C20H24NO5+ 1 358.1649 0.15
400.1769 C22H26NO6+ 1 400.1755 3.52
PK$NUM_PEAK: 87
PK$PEAK: m/z int. rel.int.
137.0599 2535.9 87
152.0711 1696.9 58
165.0785 2336.8 80
181.086 5592 192
203.0942 2408.5 83
207.1024 2527.8 87
219.0879 1156.9 39
234.1129 6221.3 214
235.0752 2720.4 93
238.0986 1960.8 67
239.1077 3907.1 134
241.0854 1731 59
242.0931 2300.2 79
248.0838 1273 43
249.0916 2747.2 94
250.0987 2224.1 76
251.0704 3223.2 111
251.1068 2558.2 88
252.0788 1941.4 66
252.1142 1784.8 61
253.0868 1604 55
255.0648 1307.2 45
255.1014 2755 94
265.0865 3013.5 103
266.0939 5175.8 178
267.1015 14124.4 486
268.1083 3142.5 108
269.0813 2232.3 76
270.0893 3530.3 121
270.1245 1182.6 40
273.1113 1122 38
277.0862 2199 75
278.0937 6242.9 215
279.0657 2983.6 102
279.1005 3619.9 124
281.1174 6964.6 240
282.1251 24601.6 847
283.0967 8998 310
284.1043 3255.8 112
285.1124 13561.3 467
287.0913 2124.1 73
293.0808 2796.2 96
293.1057 1563.7 53
294.0894 3541.4 122
294.1127 3584.7 123
295.0968 18720.6 645
295.1204 6021.6 207
296.0919 2985.1 102
296.1281 1348.4 46
297.1109 2479.2 85
297.1361 2479.9 85
298.0829 1447.3 49
298.1198 8581.4 295
298.1441 7397.8 254
300.0996 1401.5 48
300.1239 5135.8 177
301.107 1592.6 54
301.1314 3660.4 126
302.1163 1896.5 65
308.1048 1806.7 62
308.1282 3868.7 133
309.1121 7048.9 242
309.1352 1482.3 51
310.1194 28983.8 999
311.0918 15297.7 527
311.1157 3274.1 112
312.1222 3652.3 125
313.107 1985.1 68
313.1438 4436.7 152
314.1387 2129.3 73
316.1547 2907.4 100
324.123 7811.5 269
325.1098 1116.3 38
325.1311 1983.3 68
326.1152 10018.7 345
326.1389 9403 324
328.1176 10744.3 370
329.1249 1364.5 47
336.1216 1042.8 35
339.1464 3952.9 136
340.1547 6019.5 207
341.1384 7688.4 264
342.1339 6069.5 209
343.1422 3753.4 129
352.1196 1838.3 63
358.165 10816.5 372
400.1769 1686.2 58
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