ACCESSION: MSBNK-NaToxAq-NA003437
RECORD_TITLE: Colchicine; LC-ESI-ITFT; MS2; CE: 100%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 100% (nominal)
AC$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$SPLASH: splash10-05u2-0980000000-1b68ed8df3c0b5d4c57c
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
91.0543 C7H7+ 1 91.0542 0.8
115.0543 C9H7+ 1 115.0542 0.77
128.062 C10H8+ 1 128.0621 -0.05
131.0495 C9H7O+ 1 131.0491 2.71
133.0523 C8H7NO+ 1 133.0522 0.86
137.0597 C8H9O2+ 1 137.0597 -0.34
141.07 C11H9+ 1 141.0699 1.03
145.0646 C10H9O+ 1 145.0648 -1.5
147.0437 C9H7O2+ 1 147.0441 -2.68
148.0524 C9H8O2+ 1 148.0519 3.41
150.0549 C8H8NO2+ 1 150.055 -0.19
152.0622 C12H8+ 1 152.0621 0.86
153.07 C12H9+ 1 153.0699 0.54
154.078 C12H10+ 1 154.0777 1.82
156.0572 C11H8O+ 1 156.057 1.45
160.0756 C10H10NO+ 1 160.0757 -0.59
161.0592 C10H9O2+ 1 161.0597 -3.12
165.07 C13H9+ 1 165.0699 0.7
166.0781 C13H10+ 1 166.0777 2.16
167.0493 C12H7O+ 1 167.0491 0.83
167.0855 C13H11+ 1 167.0855 -0.23
168.057 C12H8O+ 1 168.057 0.09
168.0812 C12H10N+ 1 168.0808 2.6
169.0648 C12H9O+ 1 169.0648 0
171.081 C12H11O+ 1 171.0804 3.29
176.062 C14H8+ 1 176.0621 -0.08
176.0701 C10H10NO2+ 1 176.0706 -2.99
177.0545 C10H9O3+ 1 177.0546 -0.62
177.0695 C14H9+ 1 177.0699 -1.89
178.0777 C14H10+ 1 178.0777 0.17
179.0857 C14H11+ 1 179.0855 0.93
180.0568 C13H8O+ 1 180.057 -0.81
180.0807 C13H10N+ 1 180.0808 -0.16
181.0648 C13H9O+ 1 181.0648 -0.22
182.0727 C13H10O+ 1 182.0726 0.2
183.0442 C12H7O2+ 1 183.0441 0.74
183.0805 C13H11O+ 1 183.0804 0.53
184.0521 C12H8O2+ 1 184.0519 1.32
184.0753 C12H10NO+ 1 184.0757 -1.87
184.0879 C13H12O+ 1 184.0883 -1.8
185.0603 C12H9O2+ 1 185.0597 2.95
188.0713 C11H10NO2+ 1 188.0706 3.48
189.0699 C15H9+ 1 189.0699 0.19
190.0772 C15H10+ 1 190.0777 -2.54
191.0859 C15H11+ 1 191.0855 2.18
192.0567 C14H8O+ 1 192.057 -1.13
192.0799 C14H10N+ 1 192.0808 -4.81
193.0647 C14H9O+ 1 193.0648 -0.26
194.0727 C14H10O+ 1 194.0726 0.29
195.0804 C14H11O+ 1 195.0804 -0.11
196.0756 C13H10NO+ 1 196.0757 -0.49
196.0883 C14H12O+ 1 196.0883 0.04
197.0596 C13H9O2+ 1 197.0597 -0.7
197.0835 C13H11NO+ 1 197.0835 0.13
198.0674 C13H10O2+ 1 198.0675 -0.85
199.0753 C13H11O2+ 1 199.0754 -0.09
205.0647 C15H9O+ 1 205.0648 -0.63
206.073 C15H10O+ 1 206.0726 1.67
207.0674 C14H9NO+ 1 207.0679 -2.17
207.0804 C15H11O+ 1 207.0804 -0.27
208.052 C14H8O2+ 1 208.0519 0.36
208.0759 C14H10NO+ 1 208.0757 1.13
208.0883 C15H12O+ 1 208.0883 0.31
209.0595 C14H9O2+ 1 209.0597 -1.19
209.0839 C14H11NO+ 1 209.0835 1.78
209.097 C15H13O+ 1 209.0961 4.25
210.0675 C14H10O2+ 1 210.0675 -0.17
210.0911 C14H12NO+ 1 210.0913 -1.36
211.0751 C14H11O2+ 1 211.0754 -1.26
212.046 C13H8O3+ 1 212.0468 -3.74
212.0708 C13H10NO2+ 1 212.0706 0.76
212.0829 C14H12O2+ 1 212.0832 -1.41
213.0542 C13H9O3+ 1 213.0546 -2.16
214.0862 C13H12NO2+ 1 214.0863 -0.4
219.0809 C16H11O+ 1 219.0804 1.89
220.0514 C15H8O2+ 1 220.0519 -2.32
220.0758 C15H10NO+ 1 220.0757 0.43
221.0597 C15H9O2+ 1 221.0597 -0.17
221.0833 C15H11NO+ 1 221.0835 -1.16
222.0672 C15H10O2+ 1 222.0675 -1.55
222.0914 C15H12NO+ 1 222.0913 0.14
223.0753 C15H11O2+ 1 223.0754 -0.32
224.0705 C14H10NO2+ 1 224.0706 -0.31
224.0831 C15H12O2+ 1 224.0832 -0.39
225.0546 C14H9O3+ 1 225.0546 -0.08
225.0786 C14H11NO2+ 1 225.0784 0.91
225.0915 C15H13O2+ 1 225.091 1.98
226.0625 C14H10O3+ 1 226.0624 0.12
226.0867 C14H12NO2+ 1 226.0863 1.98
227.0701 C14H11O3+ 1 227.0703 -0.76
234.0675 C16H10O2+ 1 234.0675 -0.02
234.0915 C16H12NO+ 1 234.0913 0.74
235.0753 C16H11O2+ 1 235.0754 -0.35
236.0462 C15H8O3+ 1 236.0468 -2.57
236.0697 C15H10NO2+ 1 236.0706 -3.89
236.084 C16H12O2+ 1 236.0832 3.34
237.0546 C15H9O3+ 1 237.0546 0.01
237.0905 C16H13O2+ 1 237.091 -2.09
238.0613 C15H10O3+ 1 238.0624 -4.67
238.0855 C15H12NO2+ 1 238.0863 -2.96
239.0698 C15H11O3+ 1 239.0703 -2.03
239.0932 C15H13NO2+ 1 239.0941 -3.85
240.0781 C15H12O3+ 1 240.0781 0.01
242.0822 C14H12NO3+ 1 242.0812 4.24
249.0545 C16H9O3+ 1 249.0546 -0.42
249.0784 C16H11NO2+ 1 249.0784 -0.14
250.063 C16H10O3+ 1 250.0624 2.09
250.0861 C16H12NO2+ 1 250.0863 -0.44
251.0699 C16H11O3+ 1 251.0703 -1.45
252.0658 C15H10NO3+ 1 252.0655 1.18
252.0787 C16H12O3+ 1 252.0781 2.26
252.1015 C16H14NO2+ 1 252.1019 -1.58
253.0499 C15H9O4+ 1 253.0495 1.5
266.0816 C16H12NO3+ 1 266.0812 1.51
268.0728 C16H12O4+ 1 268.073 -0.86
270.0749 C15H12NO4+ 1 270.0761 -4.34
PK$NUM_PEAK: 116
PK$PEAK: m/z int. rel.int.
91.0543 1759.9 105
115.0543 2256.4 135
128.062 1309.1 78
131.0495 1669.4 100
133.0523 4747.8 284
137.0597 2464.5 147
141.07 3117.7 186
145.0646 1222.4 73
147.0437 1380.1 82
148.0524 1192.2 71
150.0549 1659.9 99
152.0622 7669.3 459
153.07 6820 408
154.078 1256.6 75
156.0572 1536.8 92
160.0756 1259.5 75
161.0592 1747.9 104
165.07 16660 999
166.0781 5317.8 318
167.0493 1659.1 99
167.0855 4700.2 281
168.057 3605.2 216
168.0812 2518.3 151
169.0648 7333.1 439
171.081 1542.5 92
176.062 2131.9 127
176.0701 1333.9 79
177.0545 1095.1 65
177.0695 5042.3 302
178.0777 6844.1 410
179.0857 5053.9 303
180.0568 3325 199
180.0807 2159.2 129
181.0648 15747.9 944
182.0727 3988.7 239
183.0442 1872.4 112
183.0805 3397.6 203
184.0521 4788.7 287
184.0753 1212.4 72
184.0879 2144.3 128
185.0603 1574 94
188.0713 1412.4 84
189.0699 3727.8 223
190.0772 2467.6 147
191.0859 1561 93
192.0567 2072.4 124
192.0799 1101.6 66
193.0647 5003.7 300
194.0727 7689.7 461
195.0804 11714.5 702
196.0756 3788.2 227
196.0883 5868.7 351
197.0596 10483.6 628
197.0835 2863.2 171
198.0674 3689.3 221
199.0753 3874.3 232
205.0647 8709.1 522
206.073 4145.8 248
207.0674 1152.1 69
207.0804 6272.2 376
208.052 4613.3 276
208.0759 1659.9 99
208.0883 2984.9 178
209.0595 9455.4 566
209.0839 2650.1 158
209.097 2240.9 134
210.0675 3746.2 224
210.0911 1617.5 96
211.0751 5522.9 331
212.046 2459.3 147
212.0708 1452.1 87
212.0829 3844.8 230
213.0542 2414.7 144
214.0862 1848.4 110
219.0809 1367.4 81
220.0514 2625 157
220.0758 3486 209
221.0597 7344.4 440
221.0833 3234.7 193
222.0672 4728.2 283
222.0914 1764.4 105
223.0753 7645.6 458
224.0705 2393.5 143
224.0831 8570.5 513
225.0546 7122.4 427
225.0786 2737.3 164
225.0915 1432.9 85
226.0625 2402.6 144
226.0867 2421.6 145
227.0701 4986.5 299
234.0675 2023 121
234.0915 2341.4 140
235.0753 5567.8 333
236.0462 1743.7 104
236.0697 2636.8 158
236.084 2091.6 125
237.0546 7430.8 445
237.0905 2879 172
238.0613 1165.1 69
238.0855 2476.2 148
239.0698 3713.1 222
239.0932 1247.3 74
240.0781 3909.4 234
242.0822 2045 122
249.0545 1625.9 97
249.0784 2901 173
250.063 1865 111
250.0861 3283.8 196
251.0699 6211.5 372
252.0658 2132.2 127
252.0787 3933.4 235
252.1015 1300.3 77
253.0499 2801.1 167
266.0816 1698.7 101
268.0728 2114.7 126
270.0749 1161.3 69
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