ACCESSION: MSBNK-NaToxAq-NA003434
RECORD_TITLE: Colchicine; LC-ESI-ITFT; MS2; CE: 85%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 85% (nominal)
AC$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$SPLASH: splash10-0fk9-0390000000-d25e0d6c377352a058e0
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
91.0542 C7H7+ 1 91.0542 -0.62
115.0542 C9H7+ 1 115.0542 0.05
129.0705 C10H9+ 1 129.0699 4.92
131.0493 C9H7O+ 1 131.0491 0.96
133.0523 C8H7NO+ 1 133.0522 0.86
133.0648 C9H9O+ 1 133.0648 0.04
137.0596 C8H9O2+ 1 137.0597 -0.9
141.0695 C11H9+ 1 141.0699 -2.87
145.0648 C10H9O+ 1 145.0648 0.4
147.0439 C9H7O2+ 1 147.0441 -1.33
148.0519 C9H8O2+ 1 148.0519 0.01
150.0549 C8H8NO2+ 1 150.055 -0.59
152.0621 C12H8+ 1 152.0621 0.46
153.0699 C12H9+ 1 153.0699 0.15
160.0757 C10H10NO+ 1 160.0757 0.36
161.0599 C10H9O2+ 1 161.0597 0.96
165.07 C13H9+ 1 165.0699 0.7
166.0779 C13H10+ 1 166.0777 1.15
167.0856 C13H11+ 1 167.0855 0.5
168.0578 C12H8O+ 1 168.057 4.9
169.0651 C12H9O+ 1 169.0648 1.98
170.0727 C12H10O+ 1 170.0726 0.62
171.0804 C12H11O+ 1 171.0804 -0.28
176.0706 C10H10NO2+ 1 176.0706 0.13
176.0832 C11H12O2+ 1 176.0832 -0.15
177.0548 C10H9O3+ 1 177.0546 1.11
177.0702 C14H9+ 1 177.0699 1.73
178.0777 C14H10+ 1 178.0777 0
179.0857 C14H11+ 1 179.0855 1.02
180.0573 C13H8O+ 1 180.057 1.9
180.0807 C13H10N+ 1 180.0808 -0.59
181.0648 C13H9O+ 1 181.0648 -0.05
182.0725 C13H10O+ 1 182.0726 -0.55
183.0805 C13H11O+ 1 183.0804 0.28
184.0519 C12H8O2+ 1 184.0519 0.16
185.0597 C12H9O2+ 1 185.0597 0.15
188.0706 C11H10NO2+ 1 188.0706 -0.09
189.0702 C15H9+ 1 189.0699 1.64
190.0773 C15H10+ 1 190.0777 -2.14
191.0858 C15H11+ 1 191.0855 1.46
192.0569 C14H8O+ 1 192.057 -0.26
193.0647 C14H9O+ 1 193.0648 -0.5
194.0726 C14H10O+ 1 194.0726 -0.26
194.0969 C14H12N+ 1 194.0964 2.62
195.0805 C14H11O+ 1 195.0804 0.05
196.0518 C13H8O2+ 1 196.0519 -0.23
196.0759 C13H10NO+ 1 196.0757 0.91
196.0883 C14H12O+ 1 196.0883 0.2
197.0596 C13H9O2+ 1 197.0597 -0.77
197.0839 C13H11NO+ 1 197.0835 1.75
197.0962 C14H13O+ 1 197.0961 0.5
198.0677 C13H10O2+ 1 198.0675 0.77
199.0754 C13H11O2+ 1 199.0754 0.22
204.0803 C15H10N+ 1 204.0808 -2.14
205.0647 C15H9O+ 1 205.0648 -0.25
206.0728 C15H10O+ 1 206.0726 0.78
207.0682 C14H9NO+ 1 207.0679 1.52
207.0806 C15H11O+ 1 207.0804 0.54
208.0517 C14H8O2+ 1 208.0519 -0.89
208.0752 C14H10NO+ 1 208.0757 -2.17
208.0883 C15H12O+ 1 208.0883 0.31
209.0597 C14H9O2+ 1 209.0597 -0.16
209.0831 C14H11NO+ 1 209.0835 -2.16
209.0959 C15H13O+ 1 209.0961 -0.86
210.0675 C14H10O2+ 1 210.0675 -0.1
210.0913 C14H12NO+ 1 210.0913 0.02
211.0753 C14H11O2+ 1 211.0754 -0.47
211.0988 C14H13NO+ 1 211.0992 -1.58
212.047 C13H8O3+ 1 212.0468 0.93
212.0834 C14H12O2+ 1 212.0832 0.82
213.0552 C13H9O3+ 1 213.0546 2.57
213.0911 C14H13O2+ 1 213.091 0.38
215.0704 C13H11O3+ 1 215.0703 0.47
219.0808 C16H11O+ 1 219.0804 1.68
220.0516 C15H8O2+ 1 220.0519 -1.07
220.0756 C15H10NO+ 1 220.0757 -0.26
221.0597 C15H9O2+ 1 221.0597 0.1
221.0837 C15H11NO+ 1 221.0835 0.91
222.0675 C15H10O2+ 1 222.0675 -0.18
222.0915 C15H12NO+ 1 222.0913 0.69
223.0754 C15H11O2+ 1 223.0754 0.3
224.0707 C14H10NO2+ 1 224.0706 0.65
224.0833 C15H12O2+ 1 224.0832 0.36
224.1069 C15H14NO+ 1 224.107 -0.62
225.0546 C14H9O3+ 1 225.0546 0.12
225.0784 C14H11NO2+ 1 225.0784 -0.04
225.0913 C15H13O2+ 1 225.091 1.1
226.0624 C14H10O3+ 1 226.0624 -0.36
226.086 C14H12NO2+ 1 226.0863 -1.19
226.099 C15H14O2+ 1 226.0988 0.82
227.0702 C14H11O3+ 1 227.0703 -0.49
227.1074 C15H15O2+ 1 227.1067 3.37
228.0658 C13H10NO3+ 1 228.0655 1.06
228.0789 C14H12O3+ 1 228.0781 3.39
228.1022 C14H14NO2+ 1 228.1019 1.29
229.05 C13H9O4+ 1 229.0495 2.14
233.0594 C16H9O2+ 1 233.0597 -1.46
233.0841 C16H11NO+ 1 233.0835 2.51
234.0678 C16H10O2+ 1 234.0675 1.15
234.0911 C16H12NO+ 1 234.0913 -1.15
235.0754 C16H11O2+ 1 235.0754 0.37
236.047 C15H8O3+ 1 236.0468 0.85
236.0702 C15H10NO2+ 1 236.0706 -1.82
236.0833 C16H12O2+ 1 236.0832 0.62
236.1075 C16H14NO+ 1 236.107 2.15
237.0545 C15H9O3+ 1 237.0546 -0.38
237.0783 C15H11NO2+ 1 237.0784 -0.66
237.091 C16H13O2+ 1 237.091 0.04
238.0624 C15H10O3+ 1 238.0624 -0.12
238.086 C15H12NO2+ 1 238.0863 -1.04
238.099 C16H14O2+ 1 238.0988 0.61
239.0703 C15H11O3+ 1 239.0703 -0.06
239.0942 C15H13NO2+ 1 239.0941 0.62
239.1066 C16H15O2+ 1 239.1067 -0.03
240.0653 C14H10NO3+ 1 240.0655 -0.93
240.0781 C15H12O3+ 1 240.0781 0.13
240.1018 C15H14NO2+ 1 240.1019 -0.52
241.0859 C15H13O3+ 1 241.0859 0.01
242.081 C14H12NO3+ 1 242.0812 -0.74
243.0656 C14H11O4+ 1 243.0652 1.68
247.0759 C17H11O2+ 1 247.0754 2.01
248.084 C17H12O2+ 1 248.0832 3.48
249.0546 C16H9O3+ 1 249.0546 -0.05
249.0785 C16H11NO2+ 1 249.0784 0.35
249.0906 C17H13O2+ 1 249.091 -1.62
250.0625 C16H10O3+ 1 250.0624 0.13
250.0863 C16H12NO2+ 1 250.0863 0.23
251.0703 C16H11O3+ 1 251.0703 0.13
251.094 C16H13NO2+ 1 251.0941 -0.44
251.1076 C17H15O2+ 1 251.1067 3.56
252.0781 C16H12O3+ 1 252.0781 0.2
252.1019 C16H14NO2+ 1 252.1019 -0.19
253.0497 C15H9O4+ 1 253.0495 0.66
253.0738 C15H11NO3+ 1 253.0733 1.9
253.0851 C16H13O3+ 1 253.0859 -3.36
254.0568 C15H10O4+ 1 254.0574 -2.29
254.0818 C15H12NO3+ 1 254.0812 2.55
255.0655 C15H11O4+ 1 255.0652 1.31
255.1016 C16H15O3+ 1 255.1016 0.02
256.0603 C14H10NO4+ 1 256.0604 -0.7
256.0732 C15H12O4+ 1 256.073 0.72
256.0964 C15H14NO3+ 1 256.0968 -1.57
263.0705 C17H11O3+ 1 263.0703 0.98
263.0947 C17H13NO2+ 1 263.0941 2.23
264.0782 C17H12O3+ 1 264.0781 0.23
265.0496 C16H9O4+ 1 265.0495 0.21
265.0859 C17H13O3+ 1 265.0859 -0.06
266.0814 C16H12NO3+ 1 266.0812 0.82
267.065 C16H11O4+ 1 267.0652 -0.81
267.1014 C17H15O3+ 1 267.1016 -0.73
268.073 C16H12O4+ 1 268.073 -0.18
268.0968 C16H14NO3+ 1 268.0968 0.03
269.081 C16H13O4+ 1 269.0808 0.79
278.0814 C17H12NO3+ 1 278.0812 0.85
279.0656 C17H11O4+ 1 279.0652 1.37
280.0727 C17H12O4+ 1 280.073 -1.08
280.0975 C17H14NO3+ 1 280.0968 2.5
282.1124 C17H16NO3+ 1 282.1125 -0.31
283.096 C17H15O4+ 1 283.0965 -1.63
292.0972 C18H14NO3+ 1 292.0968 1.24
294.0757 C17H12NO4+ 1 294.0761 -1.42
PK$NUM_PEAK: 161
PK$PEAK: m/z int. rel.int.
91.0542 2222.9 83
115.0542 2100.8 79
129.0705 1034.6 38
131.0493 1892.1 71
133.0523 8772.5 330
133.0648 1322.4 49
137.0596 6648.2 250
141.0695 1885.7 71
145.0648 3133.1 118
147.0439 1623.6 61
148.0519 2625 98
150.0549 4537.7 171
152.0621 4549.2 171
153.0699 4078.6 153
160.0757 1890.1 71
161.0599 2372.8 89
165.07 9626.6 362
166.0779 4216.5 158
167.0856 5315.5 200
168.0578 1265.9 47
169.0651 5388.7 203
170.0727 1104.7 41
171.0804 2263.5 85
176.0706 3114 117
176.0832 2835.4 106
177.0548 1953.1 73
177.0702 4222 159
178.0777 7097.2 267
179.0857 8900.6 335
180.0573 2923.5 110
180.0807 1190.6 44
181.0648 13375.4 504
182.0725 6132.2 231
183.0805 6233.1 234
184.0519 2534.9 95
185.0597 2212 83
188.0706 2742.6 103
189.0702 4285.6 161
190.0773 2012.4 75
191.0858 5043.8 190
192.0569 2009.4 75
193.0647 4396.9 165
194.0726 10149.8 382
194.0969 1061.2 39
195.0805 17730.7 668
196.0518 2637.1 99
196.0759 2402.5 90
196.0883 8114.8 305
197.0596 9677 364
197.0839 3582.2 135
197.0962 2373.2 89
198.0677 5345.8 201
199.0754 8560.6 322
204.0803 1902 71
205.0647 9362.9 352
206.0728 6409.3 241
207.0682 1991 75
207.0806 13694.1 516
208.0517 4818 181
208.0752 1842.1 69
208.0883 8428 317
209.0597 8955 337
209.0831 1575.7 59
209.0959 6541.8 246
210.0675 6795.8 256
210.0913 1907.4 71
211.0753 12197 459
211.0988 1363 51
212.047 4487.4 169
212.0834 9468.4 356
213.0552 3202.3 120
213.0911 4217.5 158
215.0704 1557 58
219.0808 4999 188
220.0516 5083.5 191
220.0756 3538.2 133
221.0597 8784.3 331
221.0837 3211.2 121
222.0675 10872.3 409
222.0915 2795.5 105
223.0754 21182.2 798
224.0707 3290.5 124
224.0833 26504 999
224.1069 1567.8 59
225.0546 9664.9 364
225.0784 7243.5 273
225.0913 7585.7 285
226.0624 4249.4 160
226.086 2915 109
226.099 1744 65
227.0702 14632.7 551
227.1074 1444.2 54
228.0658 1680 63
228.0789 2000.6 75
228.1022 1664 62
229.05 1500.4 56
233.0594 3991.3 150
233.0841 1517.5 57
234.0678 5636.9 212
234.0911 2361.4 89
235.0754 17124.8 645
236.047 3152.3 118
236.0702 4667.7 175
236.0833 8673.4 326
236.1075 4198.1 158
237.0545 12525.9 472
237.0783 4070.2 153
237.091 11633.2 438
238.0624 2805.1 105
238.086 4942.3 186
238.099 3101.5 116
239.0703 8668.2 326
239.0942 5328.5 200
239.1066 13007.2 490
240.0653 1353.1 51
240.0781 16836.9 634
240.1018 3303.1 124
241.0859 9478.9 357
242.081 4176 157
243.0656 3648.1 137
247.0759 2419.9 91
248.084 1356.4 51
249.0546 2580.3 97
249.0785 3447.8 129
249.0906 3175.3 119
250.0625 5916.8 223
250.0863 6612.3 249
251.0703 21043.7 793
251.094 2488.8 93
251.1076 3494.7 131
252.0781 19527.6 736
252.1019 6382.4 240
253.0497 7747.5 292
253.0738 5469.8 206
253.0851 5329.1 200
254.0568 1842 69
254.0818 3867.6 145
255.0655 7966.1 300
255.1016 4458.4 168
256.0603 2223.7 83
256.0732 3431.9 129
256.0964 3236.4 121
263.0705 3400.4 128
263.0947 2245 84
264.0782 2365.7 89
265.0496 2567 96
265.0859 7437.4 280
266.0814 5375.6 202
267.065 3818.3 143
267.1014 19927.9 751
268.073 7676.2 289
268.0968 5639.5 212
269.081 3446.2 129
278.0814 4137.7 155
279.0656 2818.2 106
280.0727 4327.3 163
280.0975 3509 132
282.1124 3157.3 119
283.096 4340.5 163
292.0972 2022.7 76
294.0757 2513.5 94
//
