ACCESSION: MSBNK-NaToxAq-NA003069
RECORD_TITLE: Colchicine; LC-ESI-ITFT; MS2; CE: 60%; R=15000; [M+H]+
DATE: 2020.02.22
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$MASS_SPECTROMETRY: COLLISION_ENERGY 60% (nominal)
AC$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 9.278 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$SPLASH: splash10-0i11-0091000000-d63ae2bfc5fe00939f06
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
137.0596 C8H9O2+ 1 137.0597 -0.47
150.0552 C8H8NO2+ 1 150.055 1.51
152.0704 C8H10NO2+ 1 152.0706 -1.53
160.0758 C10H10NO+ 1 160.0757 0.53
165.0785 C9H11NO2+ 1 165.0784 0.47
176.0708 C10H10NO2+ 1 176.0706 1.31
176.083 C11H12O2+ 1 176.0832 -0.96
177.0539 C10H9O3+ 1 177.0546 -4.09
179.0708 C10H11O3+ 1 179.0703 3.21
181.086 C10H13O3+ 1 181.0859 0.58
188.071 C11H10NO2+ 1 188.0706 2.18
191.0697 C11H11O3+ 1 191.0703 -2.77
192.066 C10H10NO3+ 1 192.0655 2.35
195.0803 C14H11O+ 1 195.0804 -0.69
196.0888 C14H12O+ 1 196.0883 2.9
203.0939 C12H13NO2+ 1 203.0941 -0.84
204.0654 C11H10NO3+ 1 204.0655 -0.72
206.0734 C15H10O+ 1 206.0726 3.99
207.0809 C15H11O+ 1 207.0804 2.05
207.1013 C12H15O3+ 1 207.1016 -1.39
209.0606 C14H9O2+ 1 209.0597 4.11
209.0959 C15H13O+ 1 209.0961 -1.11
211.075 C14H11O2+ 1 211.0754 -1.65
211.1123 C15H15O+ 1 211.1117 2.87
212.0826 C14H12O2+ 1 212.0832 -2.5
219.0813 C16H11O+ 1 219.0804 3.84
221.0598 C15H9O2+ 1 221.0597 0.46
221.0965 C16H13O+ 1 221.0961 1.94
222.0665 C15H10O2+ 1 222.0675 -4.76
223.0753 C15H11O2+ 1 223.0754 -0.3
224.0833 C15H12O2+ 1 224.0832 0.58
224.1063 C15H14NO+ 1 224.107 -3.12
225.0909 C15H13O2+ 1 225.091 -0.44
226.0984 C15H14O2+ 1 226.0988 -1.86
227.0701 C14H11O3+ 1 227.0703 -0.81
227.1062 C15H15O2+ 1 227.1067 -2.19
233.0605 C16H9O2+ 1 233.0597 3.36
234.0674 C16H10O2+ 1 234.0675 -0.43
234.0918 C16H12NO+ 1 234.0913 2.09
234.1123 C13H16NO3+ 1 234.1125 -0.83
235.0754 C16H11O2+ 1 235.0754 0.09
236.0831 C16H12O2+ 1 236.0832 -0.42
236.1071 C16H14NO+ 1 236.107 0.59
237.091 C16H13O2+ 1 237.091 -0.09
238.0987 C16H14O2+ 1 238.0988 -0.53
239.0697 C15H11O3+ 1 239.0703 -2.4
239.1066 C16H15O2+ 1 239.1067 -0.21
240.0778 C15H12O3+ 1 240.0781 -1.25
240.1027 C15H14NO2+ 1 240.1019 3.24
240.115 C16H16O2+ 1 240.1145 2.34
241.0862 C15H13O3+ 1 241.0859 1.3
242.0936 C15H14O3+ 1 242.0937 -0.59
243.0664 C14H11O4+ 1 243.0652 4.92
247.0744 C17H11O2+ 1 247.0754 -3.79
248.0839 C17H12O2+ 1 248.0832 3.06
249.0909 C17H13O2+ 1 249.091 -0.38
250.0622 C16H10O3+ 1 250.0624 -1.12
250.0863 C16H12NO2+ 1 250.0863 0.01
250.0987 C17H14O2+ 1 250.0988 -0.55
251.0703 C16H11O3+ 1 251.0703 0.1
251.1066 C17H15O2+ 1 251.1067 -0.29
252.078 C16H12O3+ 1 252.0781 -0.37
252.1018 C16H14NO2+ 1 252.1019 -0.27
252.1136 C17H16O2+ 1 252.1145 -3.37
253.0859 C16H13O3+ 1 253.0859 -0.18
254.0937 C16H14O3+ 1 254.0937 -0.35
255.0653 C15H11O4+ 1 255.0652 0.53
255.1016 C16H15O3+ 1 255.1016 0.26
256.0738 C15H12O4+ 1 256.073 3.22
256.0965 C15H14NO3+ 1 256.0968 -1.09
256.1092 C16H16O3+ 1 256.1094 -0.87
263.0705 C17H11O3+ 1 263.0703 0.89
264.0776 C17H12O3+ 1 264.0781 -1.94
264.1013 C17H14NO2+ 1 264.1019 -2.19
265.086 C17H13O3+ 1 265.0859 0.44
265.1092 C17H15NO2+ 1 265.1097 -2.11
266.0938 C17H14O3+ 1 266.0937 0.28
266.1172 C17H16NO2+ 1 266.1176 -1.24
267.1014 C17H15O3+ 1 267.1016 -0.46
268.0724 C16H12O4+ 1 268.073 -2.41
268.0971 C16H14NO3+ 1 268.0968 1.1
269.0808 C16H13O4+ 1 269.0808 0.05
270.0886 C16H14O4+ 1 270.0887 -0.11
270.113 C16H16NO3+ 1 270.1125 1.78
271.0959 C16H15O4+ 1 271.0965 -2.08
272.1282 C16H18NO3+ 1 272.1281 0.22
277.0858 C18H13O3+ 1 277.0859 -0.58
279.0653 C17H11O4+ 1 279.0652 0.23
279.1008 C18H15O3+ 1 279.1016 -2.86
280.0725 C17H12O4+ 1 280.073 -1.67
280.0975 C17H14NO3+ 1 280.0968 2.56
281.08 C17H13O4+ 1 281.0808 -2.9
281.1169 C18H17O3+ 1 281.1172 -1.19
282.0879 C17H14O4+ 1 282.0887 -2.61
283.0966 C17H15O4+ 1 283.0965 0.27
284.1283 C17H18NO3+ 1 284.1281 0.52
285.0758 C16H13O5+ 1 285.0757 0.2
285.1119 C17H17O4+ 1 285.1121 -0.79
286.1073 C16H16NO4+ 1 286.1074 -0.4
287.0913 C16H15O5+ 1 287.0914 -0.42
292.0975 C18H14NO3+ 1 292.0968 2.45
293.0808 C18H13O4+ 1 293.0808 0.02
293.1049 C18H15NO3+ 1 293.1046 0.73
294.1119 C18H16NO3+ 1 294.1125 -2.01
295.0965 C18H15O4+ 1 295.0965 0.14
295.1202 C18H17NO3+ 1 295.1203 -0.19
296.068 C17H12O5+ 1 296.0679 0.13
296.092 C17H14NO4+ 1 296.0917 0.93
296.1283 C18H18NO3+ 1 296.1281 0.59
297.1114 C18H17O4+ 1 297.1121 -2.41
298.1192 C18H18O4+ 1 298.12 -2.65
298.1443 C18H20NO3+ 1 298.1438 1.63
300.1231 C17H18NO4+ 1 300.123 0.34
301.1306 C17H19NO4+ 1 301.1309 -0.72
306.1112 C19H16NO3+ 2 306.1125 -4.24
308.1271 C19H18NO3+ 1 308.1281 -3.3
311.0914 C18H15O5+ 1 311.0914 0.08
311.1152 C18H17NO4+ 1 311.1152 -0.03
312.1235 C18H18NO4+ 1 312.123 1.39
314.1023 C17H16NO5+ 1 314.1023 -0.13
314.1383 C18H20NO4+ 1 314.1387 -1.13
324.1229 C19H18NO4+ 1 324.123 -0.27
325.1071 C19H17O5+ 1 325.1071 0.09
326.1143 C19H18O5+ 1 326.1149 -1.82
326.1381 C19H20NO4+ 1 326.1387 -1.65
328.1179 C18H18NO5+ 1 328.1179 -0.02
342.1335 C19H20NO5+ 1 342.1336 -0.26
PK$NUM_PEAK: 127
PK$PEAK: m/z int. rel.int.
137.0596 6789.9 146
150.0552 2540 54
152.0704 4109.4 88
160.0758 1496.9 32
165.0785 3414.1 73
176.0708 5652.8 121
176.083 2278.9 49
177.0539 1748 37
179.0708 1996 43
181.086 9285 200
188.071 1893.1 40
191.0697 1744 37
192.066 1356.7 29
195.0803 3075.7 66
196.0888 1210.4 26
203.0939 5579.5 120
204.0654 2717.8 58
206.0734 1248.9 26
207.0809 4683.9 100
207.1013 4804.5 103
209.0606 1185.9 25
209.0959 2164.3 46
211.075 3312.4 71
211.1123 1265.5 27
212.0826 3410.8 73
219.0813 3421.3 73
221.0598 1130.6 24
221.0965 3122.4 67
222.0665 1448.8 31
223.0753 7009.8 151
224.0833 5978 128
224.1063 1190.9 25
225.0909 5416.6 116
226.0984 4021.2 86
227.0701 8140.8 175
227.1062 2160.6 46
233.0605 1075.6 23
234.0674 1761.7 37
234.0918 1889.1 40
234.1123 4622.6 99
235.0754 10178.8 219
236.0831 5793.6 124
236.1071 2398.7 51
237.091 8255.9 177
238.0987 3980.4 85
239.0697 3252.3 70
239.1066 14321.2 308
240.0778 6998.8 150
240.1027 1547.8 33
240.115 1086.8 23
241.0862 6071 130
242.0936 7042.6 151
243.0664 1387.8 29
247.0744 2502.2 53
248.0839 1927.2 41
249.0909 5813.8 125
250.0622 1269 27
250.0863 2700.3 58
250.0987 6430 138
251.0703 14632.5 315
251.1066 9042.5 194
252.078 11570.6 249
252.1018 4191.5 90
252.1136 4434 95
253.0859 6508.7 140
254.0937 3401.2 73
255.0653 6874.3 148
255.1016 12819.7 276
256.0738 1510.3 32
256.0965 1047.5 22
256.1092 1922.1 41
263.0705 8701 187
264.0776 2226.7 47
264.1013 5266.9 113
265.086 12418.3 267
265.1092 3244.2 69
266.0938 9986 215
266.1172 2619.3 56
267.1014 46350.4 999
268.0724 3433.8 74
268.0971 10576.7 227
269.0808 7495 161
270.0886 9188.5 198
270.113 2126.4 45
271.0959 3206.7 69
272.1282 2186 47
277.0858 4152.2 89
279.0653 9441.2 203
279.1008 7204.3 155
280.0725 2560.4 55
280.0975 7435.3 160
281.08 2391.8 51
281.1169 8105.6 174
282.0879 1641 35
283.0966 26606.9 573
284.1283 2344.1 50
285.0758 2597 55
285.1119 13384.9 288
286.1073 4307.7 92
287.0913 8157.6 175
292.0975 3911.3 84
293.0808 5445.4 117
293.1049 3631 78
294.1119 7222.5 155
295.0965 40340.8 869
295.1202 6701.6 144
296.068 2517.7 54
296.092 10876.7 234
296.1283 4406.4 94
297.1114 5424.3 116
298.1192 7919 170
298.1443 4979.9 107
300.1231 19874.1 428
301.1306 4515.8 97
306.1112 1953.8 42
308.1271 4829.1 104
311.0914 27032.1 582
311.1152 3994.7 86
312.1235 5401.7 116
314.1023 6521.2 140
314.1383 3389.6 73
324.1229 11005.3 237
325.1071 2811.8 60
326.1143 4513.3 97
326.1381 4151.7 89
328.1179 13094.2 282
342.1335 9018.2 194
//
