ACCESSION: MSBNK-NaToxAq-NA003438
RECORD_TITLE: Colchicine; LC-ESI-ITFT; MS2; CE: 105%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 105% (nominal)
AC$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$SPLASH: splash10-015a-0960000000-2ea70769372e75555025
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
91.0544 C7H7+ 1 91.0542 2.06
115.0543 C9H7+ 1 115.0542 0.44
128.0621 C10H8+ 1 128.0621 0.18
129.0705 C10H9+ 1 129.0699 4.8
131.0489 C9H7O+ 1 131.0491 -2.07
133.0521 C8H7NO+ 1 133.0522 -0.86
133.0647 C9H9O+ 1 133.0648 -0.88
137.0596 C8H9O2+ 1 137.0597 -0.56
139.054 C11H7+ 1 139.0542 -1.58
141.0701 C11H9+ 1 141.0699 1.89
145.065 C10H9O+ 1 145.0648 1.45
147.0439 C9H7O2+ 1 147.0441 -1.02
150.0548 C8H8NO2+ 1 150.055 -0.8
152.0624 C12H8+ 1 152.0621 2.06
153.07 C12H9+ 1 153.0699 0.94
154.0782 C12H10+ 1 154.0777 3.41
156.057 C11H8O+ 1 156.057 -0.02
160.0751 C10H10NO+ 1 160.0757 -3.93
161.0601 C10H9O2+ 1 161.0597 2.47
165.07 C13H9+ 1 165.0699 0.8
166.0779 C13H10+ 1 166.0777 0.97
167.0497 C12H7O+ 1 167.0491 3.57
167.0856 C13H11+ 1 167.0855 0.23
168.0573 C12H8O+ 1 168.057 1.82
168.0808 C12H10N+ 1 168.0808 0.33
169.065 C12H9O+ 1 169.0648 1.17
171.0802 C12H11O+ 1 171.0804 -1.26
176.0621 C14H8+ 1 176.0621 0.44
177.0703 C14H9+ 1 177.0699 2.33
178.0778 C14H10+ 1 178.0777 0.34
179.0858 C14H11+ 1 179.0855 1.61
180.0569 C13H8O+ 1 180.057 -0.47
180.0813 C13H10N+ 1 180.0808 2.89
181.0648 C13H9O+ 1 181.0648 0.2
182.0728 C13H10O+ 1 182.0726 0.95
183.0441 C12H7O2+ 1 183.0441 0.08
183.0802 C13H11O+ 1 183.0804 -1.22
184.0519 C12H8O2+ 1 184.0519 0.24
184.0886 C13H12O+ 1 184.0883 1.6
185.0596 C12H9O2+ 1 185.0597 -0.34
189.07 C15H9+ 1 189.0699 0.51
190.0775 C15H10+ 1 190.0777 -1.26
191.0854 C15H11+ 1 191.0855 -0.62
192.0575 C14H8O+ 1 192.057 2.6
192.0811 C14H10N+ 1 192.0808 1.94
193.0648 C14H9O+ 1 193.0648 0.06
194.0726 C14H10O+ 1 194.0726 0.05
195.0806 C14H11O+ 1 195.0804 0.98
196.0523 C13H8O2+ 1 196.0519 2.19
196.076 C13H10NO+ 1 196.0757 1.77
196.0882 C14H12O+ 1 196.0883 -0.58
197.0597 C13H9O2+ 1 197.0597 0
197.0837 C13H11NO+ 1 197.0835 1.13
198.0677 C13H10O2+ 1 198.0675 0.92
199.0759 C13H11O2+ 1 199.0754 2.75
204.0806 C15H10N+ 1 204.0808 -1.02
205.0646 C15H9O+ 1 205.0648 -0.85
206.0732 C15H10O+ 1 206.0726 3.07
207.0685 C14H9NO+ 1 207.0679 2.92
207.0805 C15H11O+ 1 207.0804 0.18
208.0524 C14H8O2+ 1 208.0519 2.26
208.0755 C14H10NO+ 1 208.0757 -0.85
208.0885 C15H12O+ 1 208.0883 0.9
209.0597 C14H9O2+ 1 209.0597 -0.09
210.0681 C14H10O2+ 1 210.0675 2.81
210.091 C14H12NO+ 1 210.0913 -1.58
211.0756 C14H11O2+ 1 211.0754 0.98
212.0461 C13H8O3+ 1 212.0468 -3.17
212.0708 C13H10NO2+ 1 212.0706 0.69
212.0834 C14H12O2+ 1 212.0832 0.97
213.0543 C13H9O3+ 1 213.0546 -1.73
219.0808 C16H11O+ 1 219.0804 1.61
220.0521 C15H8O2+ 1 220.0519 0.94
220.0755 C15H10NO+ 1 220.0757 -0.96
221.0596 C15H9O2+ 1 221.0597 -0.38
222.0676 C15H10O2+ 1 222.0675 0.51
222.0915 C15H12NO+ 1 222.0913 0.9
223.0756 C15H11O2+ 1 223.0754 1.12
224.0712 C14H10NO2+ 1 224.0706 2.82
224.0833 C15H12O2+ 1 224.0832 0.43
225.0545 C14H9O3+ 1 225.0546 -0.42
225.0784 C14H11NO2+ 1 225.0784 -0.04
227.0698 C14H11O3+ 1 227.0703 -1.97
234.0911 C16H12NO+ 1 234.0913 -0.96
235.0755 C16H11O2+ 1 235.0754 0.82
236.047 C15H8O3+ 1 236.0468 0.72
236.0696 C15H10NO2+ 1 236.0706 -4.41
237.0548 C15H9O3+ 1 237.0546 0.85
237.0785 C15H11NO2+ 1 237.0784 0.18
238.0862 C15H12NO2+ 1 238.0863 -0.21
239.0709 C15H11O3+ 1 239.0703 2.82
240.0651 C14H10NO3+ 1 240.0655 -1.63
240.0784 C15H12O3+ 1 240.0781 1.34
240.1009 C15H14NO2+ 1 240.1019 -4.27
242.0807 C14H12NO3+ 1 242.0812 -1.93
249.0556 C16H9O3+ 1 249.0546 3.87
249.0784 C16H11NO2+ 1 249.0784 0.05
250.0856 C16H12NO2+ 1 250.0863 -2.82
251.0702 C16H11O3+ 1 251.0703 -0.11
252.0658 C15H10NO3+ 1 252.0655 1.18
252.0773 C16H12O3+ 1 252.0781 -3.01
253.0495 C15H9O4+ 1 253.0495 -0.19
253.0735 C15H11NO3+ 1 253.0733 0.45
264.1006 C17H14NO2+ 1 264.1019 -4.76
265.0862 C17H13O3+ 1 265.0859 0.98
266.0821 C16H12NO3+ 1 266.0812 3.46
PK$NUM_PEAK: 106
PK$PEAK: m/z int. rel.int.
91.0544 2568 154
115.0543 1547.1 93
128.0621 2013.4 121
129.0705 1598.1 96
131.0489 1285.5 77
133.0521 3821.6 230
133.0647 1172.2 70
137.0596 1859.9 112
139.054 1809.8 109
141.0701 5115.3 308
145.065 1398.8 84
147.0439 1361.8 82
150.0548 1555.9 93
152.0624 10460.9 630
153.07 6859.5 413
154.0782 1987.5 119
156.057 2682.3 161
160.0751 1654.7 99
161.0601 1945.9 117
165.07 16236.6 979
166.0779 5108.8 308
167.0497 1275.9 76
167.0856 4457.7 268
168.0573 4088.3 246
168.0808 1898.1 114
169.065 9228.8 556
171.0802 1600.5 96
176.0621 2427 146
177.0703 5109.6 308
178.0778 7661.1 462
179.0858 5009.8 302
180.0569 4127 248
180.0813 2809.3 169
181.0648 16565.5 999
182.0728 4157 250
183.0441 1522.1 91
183.0802 2817.6 169
184.0519 3239.6 195
184.0886 1890.8 114
185.0596 2281.4 137
189.07 3859.3 232
190.0775 1797.4 108
191.0854 2425.6 146
192.0575 3059.3 184
192.0811 2002.8 120
193.0648 4952.6 298
194.0726 7650.1 461
195.0806 8620.9 519
196.0523 1591.3 95
196.076 4273.1 257
196.0882 5831.5 351
197.0597 9901.4 597
197.0837 4103.9 247
198.0677 3776.9 227
199.0759 1942.4 117
204.0806 1674.2 100
205.0646 6513.1 392
206.0732 3613.8 217
207.0685 1594.4 96
207.0805 4439 267
208.0524 3060.1 184
208.0755 2225.2 134
208.0885 2948.7 177
209.0597 9882.5 595
210.0681 3141.2 189
210.091 2203.4 132
211.0756 4330.9 261
212.0461 2272.6 137
212.0708 1745 105
212.0834 4509.8 271
213.0543 2960.2 178
219.0808 1469.7 88
220.0521 3096.4 186
220.0755 2413.5 145
221.0596 6496.4 391
222.0676 4860.7 293
222.0915 2032.6 122
223.0756 7271.5 438
224.0712 1313.7 79
224.0833 6965.5 420
225.0545 6450.8 389
225.0784 1869.9 112
227.0698 2925.4 176
234.0911 2241.5 135
235.0755 3232.3 194
236.047 3291.1 198
236.0696 1667.9 100
237.0548 5864.6 353
237.0785 1682.2 101
238.0862 2237.4 134
239.0709 2910.1 175
240.0651 1337.1 80
240.0784 1540 92
240.1009 1466.4 88
242.0807 1640.4 98
249.0556 1086.9 65
249.0784 1346.4 81
250.0856 2449.8 147
251.0702 4206.1 253
252.0658 1231.7 74
252.0773 2128.6 128
253.0495 3165 190
253.0735 1257.4 75
264.1006 1230.5 74
265.0862 1590.4 95
266.0821 2142 129
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