ACCESSION: MSBNK-NaToxAq-NA003436
RECORD_TITLE: Colchicine; LC-ESI-ITFT; MS2; CE: 95%; 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: CHEBI
27882
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$MASS_SPECTROMETRY: COLLISION_ENERGY 95% (nominal)
AC$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 9.276 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 400.1752
MS$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$SPLASH: splash10-00yj-0590000000-e0069ee8dfe34522d665
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
91.0541 C7H7+ 1 91.0542 -1.13
115.0541 C9H7+ 1 115.0542 -0.88
119.0491 C8H7O+ 1 119.0491 -0.49
131.0492 C9H7O+ 1 131.0491 0.73
133.0522 C8H7NO+ 1 133.0522 0.17
137.0598 C8H9O2+ 1 137.0597 0.66
139.0541 C11H7+ 1 139.0542 -1.14
141.0702 C11H9+ 1 141.0699 2.11
148.0518 C9H8O2+ 1 148.0519 -0.81
150.0551 C8H8NO2+ 1 150.055 1.24
152.0623 C12H8+ 1 152.0621 1.76
153.07 C12H9+ 1 153.0699 0.84
161.0599 C10H9O2+ 1 161.0597 0.96
165.0701 C13H9+ 1 165.0699 1.07
166.078 C13H10+ 1 166.0777 1.52
167.0491 C12H7O+ 1 167.0491 -0.09
167.0857 C13H11+ 1 167.0855 0.77
168.0574 C12H8O+ 1 168.057 2.81
168.0807 C12H10N+ 1 168.0808 -0.58
169.0649 C12H9O+ 1 169.0648 0.63
170.0724 C12H10O+ 1 170.0726 -1.26
171.081 C12H11O+ 1 171.0804 3.2
176.0621 C14H8+ 1 176.0621 0.44
177.0552 C10H9O3+ 1 177.0546 3.35
177.07 C14H9+ 1 177.0699 0.86
178.0778 C14H10+ 1 178.0777 0.77
179.0857 C14H11+ 1 179.0855 1.1
180.0568 C13H8O+ 1 180.057 -0.72
181.0648 C13H9O+ 1 181.0648 -0.05
182.0727 C13H10O+ 1 182.0726 0.2
183.0809 C13H11O+ 1 183.0804 2.28
184.052 C12H8O2+ 1 184.0519 0.57
184.0878 C13H12O+ 1 184.0883 -2.54
185.0592 C12H9O2+ 1 185.0597 -2.98
189.0704 C15H9+ 1 189.0699 2.61
190.0779 C15H10+ 1 190.0777 1.23
191.0858 C15H11+ 1 191.0855 1.22
192.0569 C14H8O+ 1 192.057 -0.1
193.0649 C14H9O+ 1 193.0648 0.45
194.0725 C14H10O+ 1 194.0726 -0.34
194.0969 C14H12N+ 1 194.0964 2.22
195.0439 C13H7O2+ 1 195.0441 -0.85
195.0807 C14H11O+ 1 195.0804 1.14
196.0514 C13H8O2+ 1 196.0519 -2.64
196.076 C13H10NO+ 1 196.0757 1.69
196.0885 C14H12O+ 1 196.0883 1.21
197.0597 C13H9O2+ 1 197.0597 -0.15
197.0841 C13H11NO+ 1 197.0835 2.76
197.0951 C14H13O+ 1 197.0961 -5
198.0674 C13H10O2+ 1 198.0675 -0.54
199.0755 C13H11O2+ 1 199.0754 0.76
205.0648 C15H9O+ 1 205.0648 0.27
206.0727 C15H10O+ 1 206.0726 0.48
207.0673 C14H9NO+ 1 207.0679 -2.54
207.0808 C15H11O+ 1 207.0804 1.65
208.0522 C14H8O2+ 1 208.0519 1.46
208.0763 C14H10NO+ 1 208.0757 2.97
208.0887 C15H12O+ 1 208.0883 2
209.0598 C14H9O2+ 1 209.0597 0.42
209.0839 C14H11NO+ 1 209.0835 1.85
209.0958 C15H13O+ 1 209.0961 -1.52
210.0675 C14H10O2+ 1 210.0675 -0.1
210.0914 C14H12NO+ 1 210.0913 0.16
211.0754 C14H11O2+ 1 211.0754 0.4
211.0984 C14H13NO+ 1 211.0992 -3.6
212.0471 C13H8O3+ 1 212.0468 1.29
212.0697 C13H10NO2+ 1 212.0706 -4.13
212.0832 C14H12O2+ 1 212.0832 -0.11
213.0548 C13H9O3+ 1 213.0546 0.85
213.0915 C14H13O2+ 1 213.091 2.31
215.0704 C13H11O3+ 1 215.0703 0.54
219.0802 C16H11O+ 1 219.0804 -1.04
220.0515 C15H8O2+ 1 220.0519 -1.76
220.0751 C15H10NO+ 1 220.0757 -2.69
221.0598 C15H9O2+ 1 221.0597 0.45
221.084 C15H11NO+ 1 221.0835 2.36
222.0672 C15H10O2+ 1 222.0675 -1.41
222.0915 C15H12NO+ 1 222.0913 0.9
223.0754 C15H11O2+ 1 223.0754 0.37
224.0708 C14H10NO2+ 1 224.0706 0.99
224.0834 C15H12O2+ 1 224.0832 0.97
225.0546 C14H9O3+ 1 225.0546 -0.01
225.0781 C14H11NO2+ 1 225.0784 -1.46
225.0907 C15H13O2+ 1 225.091 -1.34
226.0623 C14H10O3+ 1 226.0624 -0.69
226.086 C14H12NO2+ 1 226.0863 -1.19
227.0704 C14H11O3+ 1 227.0703 0.65
228.0655 C13H10NO3+ 1 228.0655 -0.21
228.1018 C14H14NO2+ 1 228.1019 -0.25
229.0499 C13H9O4+ 1 229.0495 1.48
233.0599 C16H9O2+ 1 233.0597 0.77
234.0677 C16H10O2+ 1 234.0675 0.7
234.0912 C16H12NO+ 1 234.0913 -0.57
235.0757 C16H11O2+ 1 235.0754 1.66
236.0473 C15H8O3+ 1 236.0468 2.08
236.0708 C15H10NO2+ 1 236.0706 1.02
236.0834 C16H12O2+ 1 236.0832 1.14
236.1073 C16H14NO+ 1 236.107 1.24
237.0547 C15H9O3+ 1 237.0546 0.52
237.091 C16H13O2+ 1 237.091 0.04
238.0627 C15H10O3+ 1 238.0624 0.97
238.0866 C15H12NO2+ 1 238.0863 1.33
239.0703 C15H11O3+ 1 239.0703 0.33
239.0942 C15H13NO2+ 1 239.0941 0.3
239.1067 C16H15O2+ 1 239.1067 0.35
240.065 C14H10NO3+ 1 240.0655 -2.01
240.078 C15H12O3+ 1 240.0781 -0.31
240.1012 C15H14NO2+ 1 240.1019 -3
241.0864 C15H13O3+ 1 241.0859 2.1
242.0801 C14H12NO3+ 1 242.0812 -4.39
249.0556 C16H9O3+ 1 249.0546 3.75
249.0785 C16H11NO2+ 1 249.0784 0.23
249.091 C17H13O2+ 1 249.091 0.16
250.0633 C16H10O3+ 1 250.0624 3.24
250.0858 C16H12NO2+ 1 250.0863 -1.84
251.0704 C16H11O3+ 1 251.0703 0.32
251.0939 C16H13NO2+ 1 251.0941 -0.62
252.0656 C15H10NO3+ 1 252.0655 0.51
252.0782 C16H12O3+ 1 252.0781 0.32
252.1019 C16H14NO2+ 1 252.1019 -0.19
253.0498 C15H9O4+ 1 253.0495 0.9
253.0732 C15H11NO3+ 1 253.0733 -0.57
253.0869 C16H13O3+ 1 253.0859 3.82
255.065 C15H11O4+ 1 255.0652 -0.78
256.0615 C14H10NO4+ 1 256.0604 4.06
256.0975 C15H14NO3+ 1 256.0968 2.48
264.1028 C17H14NO2+ 1 264.1019 3.55
265.0869 C17H13O3+ 1 265.0859 3.86
267.0649 C16H11O4+ 1 267.0652 -0.93
267.1011 C17H15O3+ 1 267.1016 -1.87
268.0723 C16H12O4+ 1 268.073 -2.8
268.0965 C16H14NO3+ 1 268.0968 -1.22
278.0816 C17H12NO3+ 1 278.0812 1.4
292.0977 C18H14NO3+ 1 292.0968 3.12
PK$NUM_PEAK: 134
PK$PEAK: m/z int. rel.int.
91.0541 1647 123
115.0541 1270.2 94
119.0491 1504.2 112
131.0492 2493.7 186
133.0522 6297.5 470
137.0598 3313.6 247
139.0541 1750.5 130
141.0702 2662.6 199
148.0518 1286.4 96
150.0551 2882.4 215
152.0623 6963.7 520
153.07 5923 442
161.0599 1573.6 117
165.0701 13104.4 979
166.078 3667.2 274
167.0491 1397.6 104
167.0857 5614.5 419
168.0574 1595 119
168.0807 1158.3 86
169.0649 6896 515
170.0724 1594.5 119
171.081 2292.3 171
176.0621 2127.1 159
177.0552 1307.5 97
177.07 3845.9 287
178.0778 6971.8 521
179.0857 5161.6 385
180.0568 3716.2 277
181.0648 12041 900
182.0727 4192.8 313
183.0809 3790.1 283
184.052 3361.3 251
184.0878 1940.2 145
185.0592 2758.2 206
189.0704 2979.8 222
190.0779 2317.1 173
191.0858 2924.3 218
192.0569 2520.2 188
193.0649 3877.1 289
194.0725 8968.3 670
194.0969 1612.4 120
195.0439 1312.1 98
195.0807 11142.1 833
196.0514 1627.2 121
196.076 1716 128
196.0885 5262.1 393
197.0597 10753.2 803
197.0841 4024.8 300
197.0951 1430.7 106
198.0674 4981.1 372
199.0755 4419.6 330
205.0648 7428.7 555
206.0727 5224.4 390
207.0673 1708 127
207.0808 7727.8 577
208.0522 3498.6 261
208.0763 2152 160
208.0887 3988.1 298
209.0598 10907.5 815
209.0839 2061.6 154
209.0958 2522.2 188
210.0675 3125.3 233
210.0914 2169.4 162
211.0754 8170.9 610
211.0984 1314.3 98
212.0471 2990.3 223
212.0697 1785.5 133
212.0832 6264.2 468
213.0548 2340.6 174
213.0915 1228.1 91
215.0704 1154.5 86
219.0802 2534.2 189
220.0515 3813.7 285
220.0751 1927.2 144
221.0598 7214.4 539
221.084 2257.3 168
222.0672 5179.7 387
222.0915 3822.7 285
223.0754 9483.5 709
224.0708 3790.2 283
224.0834 13362.1 999
225.0546 8193 612
225.0781 3710.2 277
225.0907 3133.4 234
226.0623 3262.1 243
226.086 1592.8 119
227.0704 8235.6 615
228.0655 1718.7 128
228.1018 1163.2 86
229.0499 1350.2 100
233.0599 1974.9 147
234.0677 2759.8 206
234.0912 1798.3 134
235.0757 7774.9 581
236.0473 2164.2 161
236.0708 3469.9 259
236.0834 3405.1 254
236.1073 1372.7 102
237.0547 7902.5 590
237.091 3603.4 269
238.0627 1687.6 126
238.0866 3275.6 244
239.0703 5110.9 382
239.0942 1426.6 106
239.1067 3846.4 287
240.065 1509.9 112
240.078 5821.7 435
240.1012 1481.6 110
241.0864 3898.3 291
242.0801 2553.7 190
249.0556 2941.4 219
249.0785 1545.4 115
249.091 1231.4 92
250.0633 3320 248
250.0858 3729.3 278
251.0704 9685.2 724
251.0939 1679.8 125
252.0656 1971.3 147
252.0782 6297.4 470
252.1019 1782.4 133
253.0498 4101.1 306
253.0732 2599.9 194
253.0869 2003.4 149
255.065 3745.8 280
256.0615 1062.4 79
256.0975 1892.2 141
264.1028 1569.6 117
265.0869 1559.4 116
267.0649 2400.5 179
267.1011 3979.6 297
268.0723 2775.7 207
268.0965 1769.3 132
278.0816 2474.6 185
292.0977 1656.5 123
//
