ACCESSION: MSBNK-NaToxAq-NA003071
RECORD_TITLE: Colchicine; LC-ESI-ITFT; MS2; CE: 70%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 70% (nominal)
AC$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$SPLASH: splash10-0gbj-0190000000-1b00bdf6cfb7f2a561ae
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
133.0522 C8H7NO+ 1 133.0522 -0.07
137.0599 C8H9O2+ 1 137.0597 1.2
150.0548 C8H8NO2+ 1 150.055 -0.73
161.0594 C10H9O2+ 1 161.0597 -2
165.0701 C13H9+ 1 165.0699 1.07
165.0791 C9H11NO2+ 1 165.0784 4.26
176.0707 C10H10NO2+ 1 176.0706 0.62
176.0831 C11H12O2+ 1 176.0832 -0.52
177.0549 C10H9O3+ 1 177.0546 1.43
179.0697 C10H11O3+ 1 179.0703 -3.01
179.0857 C14H11+ 1 179.0855 1.1
181.0648 C13H9O+ 1 181.0648 -0.04
181.0858 C10H13O3+ 1 181.0859 -0.94
183.08 C13H11O+ 1 183.0804 -2.52
188.0709 C11H10NO2+ 1 188.0706 1.69
191.07 C11H11O3+ 1 191.0703 -1.33
192.0654 C10H10NO3+ 1 192.0655 -0.43
194.0724 C14H10O+ 1 194.0726 -1.32
195.0806 C14H11O+ 1 195.0804 1.04
196.0883 C14H12O+ 1 196.0883 0.33
197.0594 C13H9O2+ 1 197.0597 -1.72
199.0752 C13H11O2+ 1 199.0754 -0.56
203.094 C12H13NO2+ 1 203.0941 -0.54
204.066 C11H10NO3+ 1 204.0655 2.57
205.0651 C15H9O+ 1 205.0648 1.71
207.0806 C15H11O+ 1 207.0804 0.8
208.0884 C15H12O+ 1 208.0883 0.42
209.06 C14H9O2+ 1 209.0597 1.48
209.096 C15H13O+ 1 209.0961 -0.24
210.068 C14H10O2+ 1 210.0675 2.42
211.0755 C14H11O2+ 1 211.0754 0.74
211.1121 C15H15O+ 1 211.1117 1.49
212.0831 C14H12O2+ 1 212.0832 -0.2
213.0914 C14H13O2+ 1 213.091 1.73
219.0812 C16H11O+ 1 219.0804 3.28
221.0601 C15H9O2+ 1 221.0597 1.77
221.0962 C16H13O+ 1 221.0961 0.63
222.0678 C15H10O2+ 1 222.0675 1.21
222.0911 C15H12NO+ 1 222.0913 -1.01
223.0755 C15H11O2+ 1 223.0754 0.79
224.0833 C15H12O2+ 1 224.0832 0.38
225.0909 C15H13O2+ 1 225.091 -0.37
226.063 C14H10O3+ 1 226.0624 2.64
226.0871 C14H12NO2+ 1 226.0863 3.89
227.0702 C14H11O3+ 1 227.0703 -0.34
233.0596 C16H9O2+ 1 233.0597 -0.37
234.067 C16H10O2+ 1 234.0675 -2.06
235.0755 C16H11O2+ 1 235.0754 0.61
236.0829 C16H12O2+ 1 236.0832 -1.13
236.1064 C16H14NO+ 1 236.107 -2.58
237.0545 C15H9O3+ 1 237.0546 -0.31
237.0911 C16H13O2+ 1 237.091 0.42
238.0853 C15H12NO2+ 1 238.0863 -4.05
238.0991 C16H14O2+ 1 238.0988 1.32
239.0707 C15H11O3+ 1 239.0703 1.94
239.1068 C16H15O2+ 1 239.1067 0.75
240.0781 C15H12O3+ 1 240.0781 0.22
240.102 C15H14NO2+ 1 240.1019 0.57
241.0861 C15H13O3+ 1 241.0859 0.6
242.0819 C14H12NO3+ 1 242.0812 3.02
242.0941 C15H14O3+ 1 242.0937 1.55
243.0663 C14H11O4+ 1 243.0652 4.6
247.0746 C17H11O2+ 1 247.0754 -2.93
249.0903 C17H13O2+ 1 249.091 -2.83
250.0615 C16H10O3+ 1 250.0624 -3.69
250.0865 C16H12NO2+ 1 250.0863 0.87
250.0982 C17H14O2+ 1 250.0988 -2.56
251.0703 C16H11O3+ 1 251.0703 0.17
251.0953 C16H13NO2+ 1 251.0941 4.88
251.1068 C17H15O2+ 1 251.1067 0.37
252.0781 C16H12O3+ 1 252.0781 0.05
252.1023 C16H14NO2+ 1 252.1019 1.48
252.1152 C17H16O2+ 1 252.1145 2.74
253.0736 C15H11NO3+ 1 253.0733 1.1
253.0855 C16H13O3+ 1 253.0859 -1.63
253.1104 C16H15NO2+ 1 253.1097 2.57
254.082 C15H12NO3+ 1 254.0812 3.38
254.0948 C16H14O3+ 1 254.0937 4.03
255.0655 C15H11O4+ 1 255.0652 1.07
255.1019 C16H15O3+ 1 255.1016 1.45
256.0725 C15H12O4+ 1 256.073 -2.02
263.0704 C17H11O3+ 1 263.0703 0.43
264.0776 C17H12O3+ 1 264.0781 -1.94
264.1014 C17H14NO2+ 1 264.1019 -2.07
265.086 C17H13O3+ 1 265.0859 0.21
265.1108 C17H15NO2+ 1 265.1097 3.99
266.0936 C17H14O3+ 1 266.0937 -0.53
266.1166 C17H16NO2+ 1 266.1176 -3.65
267.064 C16H11O4+ 1 267.0652 -4.31
267.1018 C17H15O3+ 1 267.1016 0.68
268.0728 C16H12O4+ 1 268.073 -0.82
268.097 C16H14NO3+ 1 268.0968 0.76
269.0808 C16H13O4+ 1 269.0808 -0.18
270.0883 C16H14O4+ 1 270.0887 -1.24
270.1117 C16H16NO3+ 1 270.1125 -2.96
271.0959 C16H15O4+ 1 271.0965 -2.3
277.0853 C18H13O3+ 1 277.0859 -2.13
279.0651 C17H11O4+ 1 279.0652 -0.2
279.1009 C18H15O3+ 1 279.1016 -2.53
280.0732 C17H12O4+ 1 280.073 0.62
280.097 C17H14NO3+ 1 280.0968 0.71
281.0814 C17H13O4+ 1 281.0808 1.99
283.0967 C17H15O4+ 1 283.0965 0.59
284.0919 C16H14NO4+ 1 284.0917 0.44
285.0762 C16H13O5+ 1 285.0757 1.7
286.1079 C16H16NO4+ 1 286.1074 1.95
287.0914 C16H15O5+ 1 287.0914 -0.1
292.0975 C18H14NO3+ 1 292.0968 2.34
293.0816 C18H13O4+ 1 293.0808 2.62
293.1047 C18H15NO3+ 1 293.1046 0.21
294.1133 C18H16NO3+ 1 294.1125 2.76
295.0965 C18H15O4+ 1 295.0965 -0.07
295.1216 C18H17NO3+ 1 295.1203 4.46
296.0688 C17H12O5+ 1 296.0679 2.81
296.0917 C17H14NO4+ 1 296.0917 -0.1
297.1108 C18H17O4+ 1 297.1121 -4.47
300.123 C17H18NO4+ 1 300.123 -0.07
308.0906 C18H14NO4+ 1 308.0917 -3.57
308.1285 C19H18NO3+ 1 308.1281 1.25
311.0915 C18H15O5+ 1 311.0914 0.28
312.1233 C18H18NO4+ 1 312.123 0.71
314.1027 C17H16NO5+ 1 314.1023 1.13
324.1242 C19H18NO4+ 1 324.123 3.59
326.1384 C19H20NO4+ 1 326.1387 -1
328.1173 C18H18NO5+ 1 328.1179 -1.88
PK$NUM_PEAK: 125
PK$PEAK: m/z int. rel.int.
133.0522 3895 142
137.0599 4806.2 175
150.0548 2709.8 99
161.0594 1600.7 58
165.0701 1164.3 42
165.0791 1204.7 44
176.0707 3474.3 127
176.0831 2149.7 78
177.0549 1515.5 55
179.0697 1678 61
179.0857 1850.6 67
181.0648 2437.9 89
181.0858 3751.9 137
183.08 1681.6 61
188.0709 1331.9 48
191.07 1597.7 58
192.0654 1370.3 50
194.0724 1603.5 58
195.0806 4989.1 182
196.0883 1302.8 47
197.0594 1322.5 48
199.0752 2382.1 87
203.094 2080.9 76
204.066 1516.5 55
205.0651 2294.5 84
207.0806 6545.7 239
208.0884 2212.4 80
209.06 1690.6 61
209.096 3780.3 138
210.068 1528.7 55
211.0755 5566.2 203
211.1121 1064.1 38
212.0831 3341.4 122
213.0914 1726.1 63
219.0812 2217.4 81
221.0601 1727.7 63
221.0962 1959.1 71
222.0678 2225.2 81
222.0911 1338.7 49
223.0755 8689.8 318
224.0833 9881.3 361
225.0909 4780 175
226.063 1653.8 60
226.0871 1253.9 45
227.0702 9306.1 340
233.0596 1373.5 50
234.067 2406.7 88
235.0755 10409.7 381
236.0829 5407 197
236.1064 1667.6 61
237.0545 3100.1 113
237.0911 8433.3 308
238.0853 1470.2 53
238.0991 3332.5 122
239.0707 2297.5 84
239.1068 12162.7 445
240.0781 7089.5 259
240.102 1616.1 59
241.0861 7075.1 259
242.0819 1164.8 42
242.0941 3326.1 121
243.0663 1653 60
247.0746 1771.3 64
249.0903 3068.3 112
250.0615 2769.8 101
250.0865 3901.8 142
250.0982 2014 73
251.0703 12815.9 469
251.0953 1467.5 53
251.1068 5283.2 193
252.0781 10349.7 378
252.1023 3372.8 123
252.1152 1001.6 36
253.0736 2091.6 76
253.0855 4233 154
253.1104 1417.3 51
254.082 1111.9 40
254.0948 1742.8 63
255.0655 9456 346
255.1019 8031 294
256.0725 1845.4 67
263.0704 5418.9 198
264.0776 2524.2 92
264.1014 4188.7 153
265.086 7407.6 271
265.1108 1621.9 59
266.0936 5026.1 184
266.1166 1104.6 40
267.064 2524.5 92
267.1018 27286.7 999
268.0728 4893.3 179
268.097 6391.9 234
269.0808 4702.2 172
270.0883 2922.4 106
270.1117 1493.3 54
271.0959 1919.2 70
277.0853 1462.7 53
279.0651 4363.3 159
279.1009 1957.6 71
280.0732 4282.8 156
280.097 3260.4 119
281.0814 1030.3 37
283.0967 12348.6 452
284.0919 1817.2 66
285.0762 1723.9 63
286.1079 2470.1 90
287.0914 3176.2 116
292.0975 2639.9 96
293.0816 1315.7 48
293.1047 1638.4 59
294.1133 3762.7 137
295.0965 14971.4 548
295.1216 1285.6 47
296.0688 1658 60
296.0917 3651.1 133
297.1108 1962.7 71
300.123 7725.9 282
308.0906 1165.5 42
308.1285 1713.1 62
311.0915 7971.5 291
312.1233 1567.6 57
314.1027 1816.4 66
324.1242 4351.1 159
326.1384 1364.9 49
328.1173 1446.2 52
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