ACCESSION: MSBNK-NaToxAq-NA003073
RECORD_TITLE: Colchicine; LC-ESI-ITFT; MS2; CE: 80%; 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: CAS
64-86-8
CH$LINK: CHEBI
27882
CH$LINK: KEGG
C07592
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$MASS_SPECTROMETRY: COLLISION_ENERGY 80% (nominal)
AC$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 9.278 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 116.9858
MS$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$SPLASH: splash10-0g4r-0190000000-adcaa9c169272bee0b71
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
133.0523 C8H7NO+ 1 133.0522 0.5
137.0598 C8H9O2+ 1 137.0597 0.97
148.0521 C9H8O2+ 1 148.0519 1.32
150.0553 C8H8NO2+ 1 150.055 2.32
165.0699 C13H9+ 1 165.0699 0.15
176.0708 C10H10NO2+ 1 176.0706 0.97
176.0836 C11H12O2+ 1 176.0832 2.6
177.0538 C10H9O3+ 1 177.0546 -4.86
178.0783 C14H10+ 1 178.0777 3.41
179.0856 C14H11+ 1 179.0855 0.33
181.0652 C13H9O+ 1 181.0648 1.99
181.0862 C10H13O3+ 1 181.0859 1.76
183.0804 C13H11O+ 1 183.0804 -0.44
188.071 C11H10NO2+ 1 188.0706 2.26
194.073 C14H10O+ 1 194.0726 2.14
195.0803 C14H11O+ 1 195.0804 -0.53
196.0885 C14H12O+ 1 196.0883 0.95
197.059 C13H9O2+ 1 197.0597 -3.42
198.0685 C13H10O2+ 1 198.0675 4.99
199.0754 C13H11O2+ 1 199.0754 0.44
205.0648 C15H9O+ 1 205.0648 0.14
206.0728 C15H10O+ 1 206.0726 0.66
207.0809 C15H11O+ 1 207.0804 2.2
208.0886 C15H12O+ 1 208.0883 1.6
209.0596 C14H9O2+ 1 209.0597 -0.63
209.096 C15H13O+ 1 209.0961 -0.24
210.0676 C14H10O2+ 1 210.0675 0.46
211.0752 C14H11O2+ 1 211.0754 -0.78
212.083 C14H12O2+ 1 212.0832 -0.63
213.0912 C14H13O2+ 1 213.091 0.94
219.0807 C16H11O+ 1 219.0804 0.99
220.0524 C15H8O2+ 1 220.0519 2.48
221.0594 C15H9O2+ 1 221.0597 -1.61
221.0965 C16H13O+ 1 221.0961 1.87
222.0677 C15H10O2+ 1 222.0675 0.6
222.091 C15H12NO+ 1 222.0913 -1.7
223.0754 C15H11O2+ 1 223.0754 0.04
224.0832 C15H12O2+ 1 224.0832 0.24
225.0551 C14H9O3+ 1 225.0546 1.97
225.0778 C14H11NO2+ 1 225.0784 -2.87
225.091 C15H13O2+ 1 225.091 0.17
226.0622 C14H10O3+ 1 226.0624 -1.08
226.0859 C14H12NO2+ 1 226.0863 -1.44
226.0996 C15H14O2+ 1 226.0988 3.47
227.0703 C14H11O3+ 1 227.0703 -0.07
234.0681 C16H10O2+ 1 234.0675 2.24
234.0919 C16H12NO+ 1 234.0913 2.35
235.0755 C16H11O2+ 1 235.0754 0.42
236.0706 C15H10NO2+ 1 236.0706 0.04
236.0833 C16H12O2+ 1 236.0832 0.48
236.1078 C16H14NO+ 1 236.107 3.63
237.0545 C15H9O3+ 1 237.0546 -0.7
237.091 C16H13O2+ 1 237.091 0.16
238.0859 C15H12NO2+ 1 238.0863 -1.68
238.0992 C16H14O2+ 1 238.0988 1.52
239.0706 C15H11O3+ 1 239.0703 1.3
239.1069 C16H15O2+ 1 239.1067 0.94
240.0781 C15H12O3+ 1 240.0781 0.22
240.1021 C15H14NO2+ 1 240.1019 0.7
241.0858 C15H13O3+ 1 241.0859 -0.41
242.0813 C14H12NO3+ 1 242.0812 0.43
243.0654 C14H11O4+ 1 243.0652 0.96
247.076 C17H11O2+ 1 247.0754 2.75
249.0773 C16H11NO2+ 1 249.0784 -4.53
249.0907 C17H13O2+ 1 249.091 -1.17
250.063 C16H10O3+ 1 250.0624 2.23
250.0867 C16H12NO2+ 1 250.0863 1.72
251.0701 C16H11O3+ 1 251.0703 -0.5
251.0941 C16H13NO2+ 1 251.0941 -0.1
251.1066 C17H15O2+ 1 251.1067 -0.35
252.0783 C16H12O3+ 1 252.0781 0.66
252.1019 C16H14NO2+ 1 252.1019 0.03
253.0498 C15H9O4+ 1 253.0495 1
253.0731 C15H11NO3+ 1 253.0733 -0.77
253.0864 C16H13O3+ 1 253.0859 1.87
254.0804 C15H12NO3+ 1 254.0812 -2.98
254.0944 C16H14O3+ 1 254.0937 2.41
255.0652 C15H11O4+ 1 255.0652 0.17
255.102 C16H15O3+ 1 255.1016 1.51
256.0737 C15H12O4+ 1 256.073 2.5
256.0967 C15H14NO3+ 1 256.0968 -0.62
263.0712 C17H11O3+ 1 263.0703 3.44
264.0779 C17H12O3+ 1 264.0781 -0.78
264.1016 C17H14NO2+ 1 264.1019 -1.03
265.0859 C17H13O3+ 1 265.0859 -0.13
267.0651 C16H11O4+ 1 267.0652 -0.2
267.1015 C17H15O3+ 1 267.1016 -0.23
268.0734 C16H12O4+ 1 268.073 1.57
268.0974 C16H14NO3+ 1 268.0968 2.12
269.0818 C16H13O4+ 1 269.0808 3.68
279.0649 C17H11O4+ 1 279.0652 -1.19
280.0726 C17H12O4+ 1 280.073 -1.56
283.0973 C17H15O4+ 1 283.0965 2.85
287.0906 C16H15O5+ 1 287.0914 -2.86
292.0973 C18H14NO3+ 1 292.0968 1.51
293.0815 C18H13O4+ 1 293.0808 2.21
294.1118 C18H16NO3+ 1 294.1125 -2.33
295.0964 C18H15O4+ 1 295.0965 -0.27
300.1237 C17H18NO4+ 1 300.123 2.07
308.0919 C18H14NO4+ 1 308.0917 0.49
311.0911 C18H15O5+ 1 311.0914 -1.09
PK$NUM_PEAK: 101
PK$PEAK: m/z int. rel.int.
133.0523 4136 279
137.0598 3735.9 252
148.0521 2522.5 170
150.0553 2527.1 170
165.0699 3394.3 229
176.0708 2174.2 146
176.0836 1833.9 123
177.0538 1402.8 94
178.0783 2097.2 141
179.0856 3094 208
181.0652 3513.1 237
181.0862 2151.7 145
183.0804 1425.2 96
188.071 1600.9 108
194.073 3324 224
195.0803 7665.1 517
196.0885 3572.3 241
197.059 3172.5 214
198.0685 2396.2 161
199.0754 2488.5 167
205.0648 3846.6 259
206.0728 2933 197
207.0809 7915.9 534
208.0886 3915.5 264
209.0596 3320.8 224
209.096 3590.7 242
210.0676 2361.6 159
211.0752 5457.2 368
212.083 5736.2 387
213.0912 1561.3 105
219.0807 2382.4 160
220.0524 1394.2 94
221.0594 3311.3 223
221.0965 1728.1 116
222.0677 5220 352
222.091 2056.8 138
223.0754 10272 693
224.0832 12290.4 829
225.0551 4564.4 308
225.0778 2681.6 180
225.091 3897.9 263
226.0622 3180.9 214
226.0859 1806.1 121
226.0996 1540.5 103
227.0703 8634.3 582
234.0681 2121.2 143
234.0919 1583 106
235.0755 11190.1 755
236.0706 1929 130
236.0833 5115.5 345
236.1078 2745.8 185
237.0545 4402.9 297
237.091 6576.2 443
238.0859 2315.4 156
238.0992 1534.5 103
239.0706 5423.6 366
239.1069 9044.5 610
240.0781 9776.8 659
240.1021 2749.4 185
241.0858 7103.3 479
242.0813 2136.5 144
243.0654 1272.3 85
247.076 1459 98
249.0773 1979.3 133
249.0907 2333.2 157
250.063 3675.4 248
250.0867 3177.8 214
251.0701 12397.5 836
251.0941 1043.5 70
251.1066 3174 214
252.0783 9084.3 613
252.1019 3490.3 235
253.0498 2487.6 167
253.0731 2530.1 170
253.0864 3448.2 232
254.0804 1281.6 86
254.0944 1399.9 94
255.0652 6275.9 423
255.102 4107.4 277
256.0737 1908.6 128
256.0967 1464 98
263.0712 2995.6 202
264.0779 1494.7 100
264.1016 2119.4 143
265.0859 5613.1 378
267.0651 2989.5 201
267.1015 14801.7 999
268.0734 4428.5 298
268.0974 4139.1 279
269.0818 2884.2 194
279.0649 2183 147
280.0726 2302.9 155
283.0973 4664.8 314
287.0906 1336.7 90
292.0973 1290.6 87
293.0815 1284.7 86
294.1118 1627.6 109
295.0964 4132 278
300.1237 2194.8 148
308.0919 1469.8 99
311.0911 2932.5 197
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