ACCESSION: MSBNK-NaToxAq-NA002691
RECORD_TITLE: Colchicine; LC-ESI-ITFT; MS2; CE: 55%; R=15000; [M+H]+
DATE: 2020.02.21
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$MASS_SPECTROMETRY: COLLISION_ENERGY 55% (nominal)
AC$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 9.282 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$SPLASH: splash10-01qa-0094000000-68ecf0aad88f264fb4a7
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
137.0598 C8H9O2+ 1 137.0597 0.91
165.0781 C9H11NO2+ 1 165.0784 -2.3
181.086 C10H13O3+ 1 181.0859 0.47
193.0731 C10H11NO3+ 1 193.0733 -1.13
203.0948 C12H13NO2+ 1 203.0941 3.56
207.1014 C12H15O3+ 1 207.1016 -0.75
219.088 C12H13NO3+ 1 219.089 -4.49
234.1123 C13H16NO3+ 1 234.1125 -0.64
235.0746 C16H11O2+ 1 235.0754 -3.1
238.0992 C16H14O2+ 1 238.0988 1.38
239.1069 C16H15O2+ 1 239.1067 1.18
241.0857 C15H13O3+ 1 241.0859 -0.93
242.094 C15H14O3+ 1 242.0937 1.1
248.0833 C17H12O2+ 1 248.0832 0.57
249.0918 C17H13O2+ 1 249.091 3.15
250.0992 C17H14O2+ 1 250.0988 1.56
251.0705 C16H11O3+ 1 251.0703 1.05
251.1063 C17H15O2+ 1 251.1067 -1.29
252.0785 C16H12O3+ 1 252.0781 1.42
252.1135 C17H16O2+ 1 252.1145 -3.88
253.0863 C16H13O3+ 1 253.0859 1.48
255.0655 C15H11O4+ 1 255.0652 1.28
255.1019 C16H15O3+ 1 255.1016 1.31
265.0861 C17H13O3+ 1 265.0859 0.6
266.0938 C17H14O3+ 1 266.0937 0.09
267.1017 C17H15O3+ 1 267.1016 0.5
268.1092 C17H16O3+ 1 268.1094 -0.57
269.0798 C16H13O4+ 1 269.0808 -3.76
270.0888 C16H14O4+ 1 270.0887 0.61
277.0854 C18H13O3+ 1 277.0859 -1.96
278.0931 C18H14O3+ 1 278.0937 -2.22
279.0654 C17H11O4+ 1 279.0652 0.73
279.1019 C18H15O3+ 1 279.1016 1.36
281.1171 C18H17O3+ 1 281.1172 -0.26
282.1248 C18H18O3+ 1 282.125 -0.95
283.0965 C17H15O4+ 1 283.0965 -0.1
284.104 C17H16O4+ 1 284.1043 -1.22
285.1124 C17H17O4+ 1 285.1121 0.88
287.0915 C16H15O5+ 1 287.0914 0.28
293.0806 C18H13O4+ 1 293.0808 -0.96
293.105 C18H15NO3+ 1 293.1046 1.21
294.0893 C18H14O4+ 1 294.0887 2.01
294.1125 C18H16NO3+ 1 294.1125 0.12
295.0965 C18H15O4+ 1 295.0965 0.2
295.1206 C18H17NO3+ 1 295.1203 1.11
296.0929 C17H14NO4+ 1 296.0917 3.88
296.1268 C18H18NO3+ 2 296.1281 -4.39
297.1116 C18H17O4+ 1 297.1121 -1.73
297.1361 C18H19NO3+ 1 297.1359 0.61
298.1196 C18H18O4+ 1 298.12 -1.05
298.1436 C18H20NO3+ 1 298.1438 -0.46
300.1234 C17H18NO4+ 1 300.123 1.22
301.1305 C17H19NO4+ 1 301.1309 -1.16
308.1279 C19H18NO3+ 1 308.1281 -0.67
309.1118 C19H17O4+ 1 309.1121 -1.18
310.119 C19H18O4+ 1 310.12 -3.09
311.0915 C18H15O5+ 1 311.0914 0.24
311.1167 C18H17NO4+ 1 311.1152 4.93
312.1225 C18H18NO4+ 1 312.123 -1.67
313.1077 C18H17O5+ 1 313.1071 2.01
313.1435 C19H21O4+ 1 313.1434 0.33
314.1028 C17H16NO5+ 1 314.1023 1.49
314.1402 C18H20NO4+ 1 314.1387 4.96
324.1231 C19H18NO4+ 1 324.123 0.08
325.1321 C19H19NO4+ 1 325.1309 3.7
326.1152 C19H18O5+ 1 326.1149 0.86
326.1387 C19H20NO4+ 1 326.1387 0.19
328.1182 C18H18NO5+ 1 328.1179 0.79
339.1456 C20H21NO4+ 1 339.1465 -2.72
340.1539 C20H22NO4+ 1 340.1543 -1.13
341.1393 C20H21O5+ 1 341.1384 2.7
342.1337 C19H20NO5+ 1 342.1336 0.17
343.1421 C19H21NO5+ 1 343.1414 1.91
358.1659 C20H24NO5+ 1 358.1649 2.79
PK$NUM_PEAK: 74
PK$PEAK: m/z int. rel.int.
137.0598 3212.8 145
165.0781 2191.4 99
181.086 4270 193
193.0731 1185.2 53
203.0948 1829.6 82
207.1014 2716.6 123
219.088 1139 51
234.1123 3092 140
235.0746 3601.2 163
238.0992 2040 92
239.1069 3260.2 147
241.0857 2470 111
242.094 2522 114
248.0833 1138.9 51
249.0918 2068.5 93
250.0992 2983.7 135
251.0705 5830.5 264
251.1063 4133.5 187
252.0785 3144.8 142
252.1135 1735.3 78
253.0863 2437.8 110
255.0655 1986.6 90
255.1019 4460.1 202
265.0861 4718.4 213
266.0938 5635.7 255
267.1017 18148.6 822
268.1092 2535.1 114
269.0798 2464 111
270.0888 4931.8 223
277.0854 1973.5 89
278.0931 4353.2 197
279.0654 4034.6 182
279.1019 2611 118
281.1171 6400.8 290
282.1248 18728.9 848
283.0965 12306.7 557
284.104 1796.4 81
285.1124 8208.8 372
287.0915 3053.6 138
293.0806 1500.1 67
293.105 1765 79
294.0893 2762.3 125
294.1125 3925.6 177
295.0965 22042 999
295.1206 4580.8 207
296.0929 4899.5 222
296.1268 1237.3 56
297.1116 3273.3 148
297.1361 1433.4 64
298.1196 6124.5 277
298.1436 4156.5 188
300.1234 8192.5 371
301.1305 1999 90
308.1279 3896.8 176
309.1118 3909.5 177
310.119 16429.1 744
311.0915 14647.2 663
311.1167 2719.2 123
312.1225 2234.3 101
313.1077 1051.7 47
313.1435 1841.4 83
314.1028 2183.3 98
314.1402 1472.3 66
324.1231 5612.2 254
325.1321 1331.1 60
326.1152 4896.5 221
326.1387 5187.5 235
328.1182 10383.9 470
339.1456 3609.8 163
340.1539 2309.5 104
341.1393 2151.3 97
342.1337 4560.1 206
343.1421 2616.8 118
358.1659 4105.2 186
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