ACCESSION: MSBNK-NaToxAq-NA003072
RECORD_TITLE: Colchicine; LC-ESI-ITFT; MS2; CE: 75%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 75% (nominal)
AC$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$SPLASH: splash10-0v4r-0190000000-75524f3687e745b13060
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
133.0523 C8H7NO+ 1 133.0522 0.27
137.0599 C8H9O2+ 1 137.0597 1.64
148.0522 C9H8O2+ 1 148.0519 2.15
150.0552 C8H8NO2+ 1 150.055 1.31
161.0595 C10H9O2+ 1 161.0597 -1.24
165.0701 C13H9+ 1 165.0699 1.35
176.0705 C10H10NO2+ 1 176.0706 -0.59
176.0834 C11H12O2+ 1 176.0832 1.21
178.0779 C14H10+ 1 178.0777 1.27
179.0699 C10H11O3+ 1 179.0703 -2.16
179.0857 C14H11+ 1 179.0855 1.01
181.0646 C13H9O+ 1 181.0648 -0.88
181.0857 C10H13O3+ 1 181.0859 -1.36
183.0808 C13H11O+ 1 183.0804 1.98
188.071 C11H10NO2+ 1 188.0706 2.01
188.0825 C12H12O2+ 1 188.0832 -3.36
194.0727 C14H10O+ 1 194.0726 0.17
195.0805 C14H11O+ 1 195.0804 0.33
196.0883 C14H12O+ 1 196.0883 0.02
197.0606 C13H9O2+ 1 197.0597 4.4
198.068 C13H10O2+ 1 198.0675 2.53
199.0756 C13H11O2+ 1 199.0754 0.98
205.065 C15H9O+ 1 205.0648 1.26
206.0728 C15H10O+ 1 206.0726 0.66
207.0808 C15H11O+ 1 207.0804 1.61
207.1013 C12H15O3+ 1 207.1016 -1.39
208.0882 C15H12O+ 1 208.0883 -0.46
209.0607 C14H9O2+ 1 209.0597 4.69
209.0954 C15H13O+ 1 209.0961 -3.38
210.0675 C14H10O2+ 1 210.0675 -0.34
211.0753 C14H11O2+ 1 211.0754 -0.42
212.0834 C14H12O2+ 1 212.0832 0.81
213.0915 C14H13O2+ 1 213.091 2.3
219.0814 C16H11O+ 1 219.0804 4.47
220.052 C15H8O2+ 1 220.0519 0.4
221.0598 C15H9O2+ 1 221.0597 0.6
221.0969 C16H13O+ 1 221.0961 3.6
222.0677 C15H10O2+ 1 222.0675 0.66
223.0754 C15H11O2+ 1 223.0754 0.38
224.0833 C15H12O2+ 1 224.0832 0.72
224.1059 C15H14NO+ 1 224.107 -4.89
225.0544 C14H9O3+ 1 225.0546 -1.01
225.0776 C14H11NO2+ 1 225.0784 -3.88
225.0907 C15H13O2+ 1 225.091 -1.52
226.0622 C14H10O3+ 1 226.0624 -1.14
226.0855 C14H12NO2+ 1 226.0863 -3.19
226.0987 C15H14O2+ 1 226.0988 -0.44
227.0702 C14H11O3+ 1 227.0703 -0.13
227.1066 C15H15O2+ 1 227.1067 -0.04
233.0607 C16H9O2+ 1 233.0597 4.08
234.0677 C16H10O2+ 1 234.0675 0.81
234.092 C16H12NO+ 1 234.0913 2.93
235.0755 C16H11O2+ 1 235.0754 0.42
236.0832 C16H12O2+ 1 236.0832 0.29
236.1065 C16H14NO+ 1 236.107 -1.93
237.0542 C15H9O3+ 1 237.0546 -1.92
237.0913 C16H13O2+ 1 237.091 1.19
238.0998 C16H14O2+ 1 238.0988 4.02
239.07 C15H11O3+ 1 239.0703 -1.13
239.107 C16H15O2+ 1 239.1067 1.26
240.0785 C15H12O3+ 1 240.0781 1.49
240.1014 C15H14NO2+ 1 240.1019 -1.97
241.0857 C15H13O3+ 1 241.0859 -0.85
242.0948 C15H14O3+ 1 242.0937 4.45
243.066 C14H11O4+ 1 243.0652 3.41
247.0745 C17H11O2+ 1 247.0754 -3.55
249.0791 C16H11NO2+ 1 249.0784 2.51
249.0909 C17H13O2+ 1 249.091 -0.5
250.0629 C16H10O3+ 1 250.0624 1.62
250.0863 C16H12NO2+ 1 250.0863 0.01
251.0704 C16H11O3+ 1 251.0703 0.41
251.1068 C17H15O2+ 1 251.1067 0.5
252.0784 C16H12O3+ 1 252.0781 1.32
252.102 C16H14NO2+ 1 252.1019 0.33
253.0491 C15H9O4+ 1 253.0495 -1.9
253.0737 C15H11NO3+ 1 253.0733 1.4
253.086 C16H13O3+ 1 253.0859 0.18
253.1095 C16H15NO2+ 1 253.1097 -1.05
254.0817 C15H12NO3+ 1 254.0812 2
254.0935 C16H14O3+ 1 254.0937 -1.13
255.0655 C15H11O4+ 1 255.0652 1.31
255.1018 C16H15O3+ 1 255.1016 0.8
256.0729 C15H12O4+ 1 256.073 -0.36
256.0972 C15H14NO3+ 1 256.0968 1.41
263.0708 C17H11O3+ 1 263.0703 1.93
264.0774 C17H12O3+ 1 264.0781 -2.63
264.1025 C17H14NO2+ 1 264.1019 2.43
265.0856 C17H13O3+ 1 265.0859 -1.17
265.1092 C17H15NO2+ 1 265.1097 -1.88
266.0937 C17H14O3+ 1 266.0937 -0.18
267.0647 C16H11O4+ 1 267.0652 -1.68
267.1015 C17H15O3+ 1 267.1016 -0.23
268.0735 C16H12O4+ 1 268.073 1.8
268.0971 C16H14NO3+ 1 268.0968 0.87
269.0811 C16H13O4+ 1 269.0808 0.84
270.1113 C16H16NO3+ 1 270.1125 -4.32
279.0658 C17H11O4+ 1 279.0652 2.09
280.0734 C17H12O4+ 1 280.073 1.28
280.0974 C17H14NO3+ 1 280.0968 2.24
283.0966 C17H15O4+ 1 283.0965 0.48
284.093 C16H14NO4+ 1 284.0917 4.31
286.1085 C16H16NO4+ 1 286.1074 3.87
292.0971 C18H14NO3+ 1 292.0968 0.98
293.1053 C18H15NO3+ 1 293.1046 2.19
295.0965 C18H15O4+ 1 295.0965 0.04
296.0922 C17H14NO4+ 1 296.0917 1.45
297.1109 C18H17O4+ 1 297.1121 -4.06
300.1236 C17H18NO4+ 1 300.123 1.76
308.0919 C18H14NO4+ 1 308.0917 0.39
311.0911 C18H15O5+ 1 311.0914 -0.9
325.1077 C19H17O5+ 1 325.1071 1.97
PK$NUM_PEAK: 111
PK$PEAK: m/z int. rel.int.
133.0523 4154 219
137.0599 4321.3 228
148.0522 1248.8 66
150.0552 1608.1 85
161.0595 1428 75
165.0701 1799.1 95
176.0705 2396.3 126
176.0834 1176.9 62
178.0779 1066.2 56
179.0699 1086 57
179.0857 1862.3 98
181.0646 3589.1 189
181.0857 2148.8 113
183.0808 1200.7 63
188.071 2007.4 106
188.0825 1079 57
194.0727 2818.5 149
195.0805 6833.6 361
196.0883 2079.3 110
197.0606 2137.3 113
198.068 1951.3 103
199.0756 2588 136
205.065 3387.6 179
206.0728 2933.2 155
207.0808 8301 439
207.1013 1041.1 55
208.0882 2894.4 153
209.0607 2999.5 158
209.0954 2996.4 158
210.0675 2785.2 147
211.0753 5660.8 299
212.0834 3855.3 204
213.0915 1674.2 88
219.0814 1521.4 80
220.052 1025.8 54
221.0598 2477.1 131
221.0969 2298.9 121
222.0677 2821.3 149
223.0754 9761.1 516
224.0833 11819.9 625
224.1059 1204.5 63
225.0544 1879 99
225.0776 2195.1 116
225.0907 4405.3 233
226.0622 2503.5 132
226.0855 1081.4 57
226.0987 1853.2 98
227.0702 8692.1 460
227.1066 1972.8 104
233.0607 2302.6 121
234.0677 3336.2 176
234.092 2040 107
235.0755 9830.6 520
236.0832 5335.4 282
236.1065 2353.1 124
237.0542 2804.1 148
237.0913 8467.6 448
238.0998 1964.8 103
239.07 4053.7 214
239.107 10432.5 552
240.0785 9192.6 486
240.1014 2261 119
241.0857 6996.8 370
242.0948 1529.4 80
243.066 1917.3 101
247.0745 1666 88
249.0791 1403.2 74
249.0909 3209.1 169
250.0629 2785 147
250.0863 3151.4 166
251.0704 13913.6 736
251.1068 3372.2 178
252.0784 12072.1 638
252.102 3187.9 168
253.0491 2354.4 124
253.0737 1865.2 98
253.086 3120.7 165
253.1095 1248.4 66
254.0817 2481.2 131
254.0935 915.6 48
255.0655 6433.7 340
255.1018 4859.2 257
256.0729 1559.2 82
256.0972 2142.2 113
263.0708 4099.8 216
264.0774 1551.1 82
264.1025 2125.1 112
265.0856 6774.4 358
265.1092 1152.9 61
266.0937 4573.2 242
267.0647 2225.8 117
267.1015 18876.8 999
268.0735 5564.7 294
268.0971 5837.2 308
269.0811 4083.3 216
270.1113 1453.4 76
279.0658 4293.8 227
280.0734 3193.5 169
280.0974 2801.9 148
283.0966 8639 457
284.093 2172.3 114
286.1085 2038.1 107
292.0971 1919 101
293.1053 1459.4 77
295.0965 7217.7 381
296.0922 2199.4 116
297.1109 1148.2 60
300.1236 4560.4 241
308.0919 1670.6 88
311.0911 3979.2 210
325.1077 1094.7 57
//
