ACCESSION: MSBNK-NaToxAq-NA003435
RECORD_TITLE: Colchicine; LC-ESI-ITFT; MS2; CE: 90%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90% (nominal)
AC$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$SPLASH: splash10-0fk9-0490000000-93322cb605510103a5e0
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
91.0544 C7H7+ 1 91.0542 2.06
119.0497 C8H7O+ 1 119.0491 4.64
128.0621 C10H8+ 1 128.0621 0.07
131.0494 C9H7O+ 1 131.0491 1.89
133.0523 C8H7NO+ 1 133.0522 0.75
137.0597 C8H9O2+ 1 137.0597 -0.34
141.0697 C11H9+ 1 141.0699 -1.35
145.065 C10H9O+ 1 145.0648 1.66
147.044 C9H7O2+ 1 147.0441 -0.19
148.0523 C9H8O2+ 1 148.0519 2.69
150.0548 C8H8NO2+ 1 150.055 -0.8
152.0621 C12H8+ 1 152.0621 0.36
153.0699 C12H9+ 1 153.0699 0.45
160.0757 C10H10NO+ 1 160.0757 0.26
161.0597 C10H9O2+ 1 161.0597 -0.28
165.07 C13H9+ 1 165.0699 0.52
166.0778 C13H10+ 1 166.0777 0.42
167.0857 C13H11+ 1 167.0855 1.23
168.0575 C12H8O+ 1 168.057 3.36
169.065 C12H9O+ 1 169.0648 1.17
171.0801 C12H11O+ 1 171.0804 -1.97
176.0707 C10H10NO2+ 1 176.0706 0.3
176.0834 C11H12O2+ 1 176.0832 1.41
177.0549 C10H9O3+ 1 177.0546 1.45
177.0697 C14H9+ 1 177.0699 -0.77
178.0777 C14H10+ 1 178.0777 0.26
179.0856 C14H11+ 1 179.0855 0.34
180.0569 C13H8O+ 1 180.057 -0.55
180.0811 C13H10N+ 1 180.0808 1.62
181.0649 C13H9O+ 1 181.0648 0.54
182.0729 C13H10O+ 1 182.0726 1.46
183.0804 C13H11O+ 1 183.0804 -0.47
184.0521 C12H8O2+ 1 184.0519 1.32
184.0763 C12H10NO+ 1 184.0757 3.27
184.0882 C13H12O+ 1 184.0883 -0.14
185.0597 C12H9O2+ 1 185.0597 -0.1
188.0706 C11H10NO2+ 1 188.0706 0.15
189.0699 C15H9+ 1 189.0699 0.19
190.0773 C15H10+ 1 190.0777 -2.3
191.0857 C15H11+ 1 191.0855 0.66
192.0572 C14H8O+ 1 192.057 1.17
193.0649 C14H9O+ 1 193.0648 0.37
194.0728 C14H10O+ 1 194.0726 0.76
194.096 C14H12N+ 1 194.0964 -2.18
195.045 C13H7O2+ 1 195.0441 4.94
195.0804 C14H11O+ 1 195.0804 -0.27
196.0514 C13H8O2+ 1 196.0519 -2.33
196.0752 C13H10NO+ 1 196.0757 -2.28
196.0884 C14H12O+ 1 196.0883 0.51
197.0596 C13H9O2+ 1 197.0597 -0.54
197.0841 C13H11NO+ 1 197.0835 2.91
197.0958 C14H13O+ 1 197.0961 -1.59
198.0678 C13H10O2+ 1 198.0675 1.23
199.0754 C13H11O2+ 1 199.0754 0.07
205.065 C15H9O+ 1 205.0648 0.79
206.0727 C15H10O+ 1 206.0726 0.33
207.0805 C15H11O+ 1 207.0804 0.1
208.0517 C14H8O2+ 1 208.0519 -0.89
208.0758 C14H10NO+ 1 208.0757 0.62
208.0883 C15H12O+ 1 208.0883 0.02
209.0598 C14H9O2+ 1 209.0597 0.57
209.0838 C14H11NO+ 1 209.0835 1.27
209.0962 C15H13O+ 1 209.0961 0.3
210.0677 C14H10O2+ 1 210.0675 0.63
210.0916 C14H12NO+ 1 210.0913 1.33
211.0753 C14H11O2+ 1 211.0754 -0.11
211.1001 C14H13NO+ 1 211.0992 4.56
212.0471 C13H8O3+ 1 212.0468 1.22
212.0706 C13H10NO2+ 1 212.0706 -0.24
212.0832 C14H12O2+ 1 212.0832 -0.04
213.054 C13H9O3+ 1 213.0546 -3.09
213.0907 C14H13O2+ 1 213.091 -1.34
214.0868 C13H12NO2+ 1 214.0863 2.38
219.0808 C16H11O+ 1 219.0804 1.47
220.0522 C15H8O2+ 1 220.0519 1.43
220.0761 C15H10NO+ 1 220.0757 1.96
221.0597 C15H9O2+ 1 221.0597 0.1
221.0833 C15H11NO+ 1 221.0835 -1.03
222.0676 C15H10O2+ 1 222.0675 0.17
222.091 C15H12NO+ 1 222.0913 -1.71
223.0754 C15H11O2+ 1 223.0754 0.23
224.0706 C14H10NO2+ 1 224.0706 -0.24
224.0833 C15H12O2+ 1 224.0832 0.5
224.107 C15H14NO+ 1 224.107 -0.07
225.0545 C14H9O3+ 1 225.0546 -0.63
225.0783 C14H11NO2+ 1 225.0784 -0.52
225.0913 C15H13O2+ 1 225.091 1.23
226.0622 C14H10O3+ 1 226.0624 -1.1
226.0853 C14H12NO2+ 1 226.0863 -4.3
226.098 C15H14O2+ 1 226.0988 -3.77
227.0703 C14H11O3+ 1 227.0703 0.18
227.1058 C15H15O2+ 1 227.1067 -3.89
228.0659 C13H10NO3+ 1 228.0655 1.86
228.0791 C14H12O3+ 1 228.0781 4.26
233.0597 C16H9O2+ 1 233.0597 -0.15
233.0835 C16H11NO+ 1 233.0835 0.02
234.0677 C16H10O2+ 1 234.0675 0.7
234.0918 C16H12NO+ 1 234.0913 2.04
235.0754 C16H11O2+ 1 235.0754 0.04
236.047 C15H8O3+ 1 236.0468 0.98
236.0699 C15H10NO2+ 1 236.0706 -2.86
236.0833 C16H12O2+ 1 236.0832 0.36
236.1079 C16H14NO+ 1 236.107 3.96
237.0543 C15H9O3+ 1 237.0546 -1.28
237.0782 C15H11NO2+ 1 237.0784 -1.17
237.091 C16H13O2+ 1 237.091 -0.03
238.0622 C15H10O3+ 1 238.0624 -1.08
238.0867 C15H12NO2+ 1 238.0863 1.84
238.0993 C16H14O2+ 1 238.0988 1.89
239.0704 C15H11O3+ 1 239.0703 0.39
239.0934 C15H13NO2+ 1 239.0941 -3.02
239.1067 C16H15O2+ 1 239.1067 0.23
240.0652 C14H10NO3+ 1 240.0655 -1.32
240.0782 C15H12O3+ 1 240.0781 0.45
240.1014 C15H14NO2+ 1 240.1019 -2.3
241.0862 C15H13O3+ 1 241.0859 1.27
242.0816 C14H12NO3+ 1 242.0812 1.78
243.0659 C14H11O4+ 1 243.0652 2.93
247.0746 C17H11O2+ 1 247.0754 -3.24
248.0838 C17H12O2+ 1 248.0832 2.62
249.0545 C16H9O3+ 1 249.0546 -0.6
249.0785 C16H11NO2+ 1 249.0784 0.11
249.0915 C17H13O2+ 1 249.091 1.87
250.0627 C16H10O3+ 1 250.0624 0.99
250.0862 C16H12NO2+ 1 250.0863 -0.13
251.0702 C16H11O3+ 1 251.0703 -0.23
251.0941 C16H13NO2+ 1 251.0941 0.23
251.1067 C17H15O2+ 1 251.1067 0.1
252.078 C16H12O3+ 1 252.0781 -0.53
252.1015 C16H14NO2+ 1 252.1019 -1.58
253.0493 C15H9O4+ 1 253.0495 -1.09
253.0741 C15H11NO3+ 1 253.0733 2.86
253.086 C16H13O3+ 1 253.0859 0.44
254.0575 C15H10O4+ 1 254.0574 0.48
254.0818 C15H12NO3+ 1 254.0812 2.43
255.0646 C15H11O4+ 1 255.0652 -2.28
255.102 C16H15O3+ 1 255.1016 1.58
256.0609 C14H10NO4+ 1 256.0604 1.92
256.0735 C15H12O4+ 1 256.073 2.03
256.0978 C15H14NO3+ 1 256.0968 3.67
263.0699 C17H11O3+ 1 263.0703 -1.23
263.0943 C17H13NO2+ 1 263.0941 0.84
264.0769 C17H12O3+ 1 264.0781 -4.63
264.1023 C17H14NO2+ 1 264.1019 1.36
265.0491 C16H9O4+ 1 265.0495 -1.75
265.0856 C17H13O3+ 1 265.0859 -1.21
266.0808 C16H12NO3+ 1 266.0812 -1.36
267.0653 C16H11O4+ 1 267.0652 0.44
267.1012 C17H15O3+ 1 267.1016 -1.53
268.0728 C16H12O4+ 1 268.073 -0.75
268.0966 C16H14NO3+ 1 268.0968 -0.88
269.0799 C16H13O4+ 1 269.0808 -3.52
270.0761 C15H12NO4+ 1 270.0761 -0.04
278.0812 C17H12NO3+ 1 278.0812 0.09
279.0643 C17H11O4+ 1 279.0652 -3.22
280.0717 C17H12O4+ 1 280.073 -4.78
280.0965 C17H14NO3+ 1 280.0968 -1.31
282.1124 C17H16NO3+ 1 282.1125 -0.1
283.0968 C17H15O4+ 1 283.0965 0.96
294.0766 C17H12NO4+ 1 294.0761 1.8
PK$NUM_PEAK: 160
PK$PEAK: m/z int. rel.int.
91.0544 1757 94
119.0497 1441.1 77
128.0621 1586.7 85
131.0494 1930.9 103
133.0523 7280.4 390
137.0597 4951.4 265
141.0697 1640.6 88
145.065 1653.7 88
147.044 1485.1 79
148.0523 2030.5 108
150.0548 3552.8 190
152.0621 4386 235
153.0699 6284.7 337
160.0757 1167.3 62
161.0597 2286.3 122
165.07 11155 598
166.0778 3728.1 199
167.0857 4688.9 251
168.0575 1452.8 77
169.065 5318.4 285
171.0801 1666.9 89
176.0707 1636.2 87
176.0834 1680.8 90
177.0549 1120.7 60
177.0697 3552.1 190
178.0777 6863.1 368
179.0856 5765.9 309
180.0569 3744 200
180.0811 1790.2 96
181.0649 14092.8 755
182.0729 4392.6 235
183.0804 3855.5 206
184.0521 3216.7 172
184.0763 1136.3 60
184.0882 1828.1 98
185.0597 2098.3 112
188.0706 1824.6 97
189.0699 3924.4 210
190.0773 2699.1 144
191.0857 3799.7 203
192.0572 2797.1 150
193.0649 4533.3 243
194.0728 10134.2 543
194.096 1343.5 72
195.045 968.2 51
195.0804 13600.1 729
196.0514 2137.6 114
196.0752 3253.1 174
196.0884 8258 442
197.0596 8322.6 446
197.0841 3757.5 201
197.0958 2688.4 144
198.0678 4637.1 248
199.0754 6544.2 351
205.065 8328.5 446
206.0727 5400.9 289
207.0805 11926.2 639
208.0517 3797.7 203
208.0758 2289.4 122
208.0883 7154.9 383
209.0598 10608.4 569
209.0838 1524.2 81
209.0962 4396.1 235
210.0677 4171.8 223
210.0916 2045.9 109
211.0753 8686.4 465
211.1001 1318.6 70
212.0471 3807.8 204
212.0706 1490.3 79
212.0832 7865.6 421
213.054 2703.9 145
213.0907 2670.1 143
214.0868 1693.8 90
219.0808 4125.8 221
220.0522 3551.4 190
220.0761 2308.7 123
221.0597 9197.5 493
221.0833 2876 154
222.0676 6083 326
222.091 2664.3 142
223.0754 13482.5 723
224.0706 2517.7 135
224.0833 18624.6 999
224.107 1488.5 79
225.0545 8175.9 438
225.0783 6400.7 343
225.0913 5336.6 286
226.0622 3892.8 208
226.0853 2917 156
226.098 1126.3 60
227.0703 11065.7 593
227.1058 1164.4 62
228.0659 1191.5 63
228.0791 1476.9 79
233.0597 2887.8 154
233.0835 1924.7 103
234.0677 4943 265
234.0918 2608.5 139
235.0754 11607.1 622
236.047 4483 240
236.0699 2863.9 153
236.0833 7731.5 414
236.1079 1836.6 98
237.0543 8738 468
237.0782 1843.1 98
237.091 6226.1 333
238.0622 1291.8 69
238.0867 4079.2 218
238.0993 1384.6 74
239.0704 7368.9 395
239.0934 2222.7 119
239.1067 7550.5 405
240.0652 2179.5 116
240.0782 10619.1 569
240.1014 2351.8 126
241.0862 5422.2 290
242.0816 3715.5 199
243.0659 1512.4 81
247.0746 1633.4 87
248.0838 1119.5 60
249.0545 3143.6 168
249.0785 2481.2 133
249.0915 1891.1 101
250.0627 4580.3 245
250.0862 5549.9 297
251.0702 13682.4 733
251.0941 1928.6 103
251.1067 2196.5 117
252.078 13589.8 728
252.1015 2986.5 160
253.0493 5708.4 306
253.0741 3036.1 162
253.086 1653.9 88
254.0575 1440.2 77
254.0818 2077.5 111
255.0646 3521.2 188
255.102 3146.8 168
256.0609 1221.7 65
256.0735 1417.1 76
256.0978 1691.9 90
263.0699 2953.8 158
263.0943 1521.4 81
264.0769 2692.1 144
264.1023 2322.3 124
265.0491 2049.7 109
265.0856 3760.3 201
266.0808 3318.3 177
267.0653 4005.4 214
267.1012 9264.7 496
268.0728 4972.1 266
268.0966 3286 176
269.0799 2318.2 124
270.0761 2547 136
278.0812 2362.1 126
279.0643 1565.1 83
280.0717 2290.5 122
280.0965 2461.1 132
282.1124 1652.5 88
283.0968 1565.7 83
294.0766 1454.9 78
//
