ACCESSION: MSBNK-NaToxAq-NA003070
RECORD_TITLE: Colchicine; LC-ESI-ITFT; MS2; CE: 65%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 65% (nominal)
AC$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$SPLASH: splash10-0gbi-0091000000-ad524f5fdfca08c951e3
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
133.0521 C8H7NO+ 1 133.0522 -0.53
137.0598 C8H9O2+ 1 137.0597 0.64
150.0551 C8H8NO2+ 1 150.055 1
152.0708 C8H10NO2+ 1 152.0706 1.38
160.0755 C10H10NO+ 1 160.0757 -1.18
165.0788 C9H11NO2+ 1 165.0784 2.13
176.0711 C10H10NO2+ 1 176.0706 2.79
179.0702 C10H11O3+ 1 179.0703 -0.45
179.0856 C14H11+ 1 179.0855 0.5
181.0859 C10H13O3+ 1 181.0859 -0.27
188.0701 C11H10NO2+ 1 188.0706 -2.45
188.0834 C12H12O2+ 1 188.0832 1.11
191.0701 C11H11O3+ 1 191.0703 -0.77
195.0805 C14H11O+ 1 195.0804 0.41
196.0885 C14H12O+ 1 196.0883 1.03
197.0592 C13H9O2+ 1 197.0597 -2.34
199.075 C13H11O2+ 1 199.0754 -1.78
203.094 C12H13NO2+ 1 203.0941 -0.39
205.0647 C15H9O+ 1 205.0648 -0.6
206.072 C15H10O+ 1 206.0726 -2.97
207.0803 C15H11O+ 1 207.0804 -0.75
207.1014 C12H15O3+ 1 207.1016 -0.8
208.0888 C15H12O+ 1 208.0883 2.4
209.0598 C14H9O2+ 1 209.0597 0.46
209.0961 C15H13O+ 1 209.0961 -0.02
210.0677 C14H10O2+ 1 210.0675 0.6
211.0753 C14H11O2+ 1 211.0754 -0.49
211.1121 C15H15O+ 1 211.1117 1.64
212.0835 C14H12O2+ 1 212.0832 1.38
213.0918 C14H13O2+ 1 213.091 3.95
219.0808 C16H11O+ 1 219.0804 1.47
221.0962 C16H13O+ 1 221.0961 0.35
222.0681 C15H10O2+ 1 222.0675 2.66
222.0912 C15H12NO+ 1 222.0913 -0.74
223.0754 C15H11O2+ 1 223.0754 0.18
224.0833 C15H12O2+ 1 224.0832 0.31
225.0905 C15H13O2+ 1 225.091 -2.13
226.062 C14H10O3+ 1 226.0624 -2.16
226.099 C15H14O2+ 1 226.0988 0.84
227.0701 C14H11O3+ 1 227.0703 -0.67
227.1065 C15H15O2+ 1 227.1067 -0.64
234.068 C16H10O2+ 1 234.0675 1.92
234.1132 C13H16NO3+ 1 234.1125 3.15
235.0753 C16H11O2+ 1 235.0754 -0.3
236.0715 C15H10NO2+ 1 236.0706 3.6
236.0831 C16H12O2+ 1 236.0832 -0.36
236.1079 C16H14NO+ 1 236.107 3.75
237.0544 C15H9O3+ 1 237.0546 -1.09
237.0909 C16H13O2+ 1 237.091 -0.41
238.0983 C16H14O2+ 1 238.0988 -2.39
239.0707 C15H11O3+ 1 239.0703 1.74
239.1066 C16H15O2+ 1 239.1067 -0.21
240.0778 C15H12O3+ 1 240.0781 -1.37
240.1014 C15H14NO2+ 1 240.1019 -2.22
240.1153 C16H16O2+ 1 240.1145 3.23
241.0859 C15H13O3+ 1 241.0859 -0.28
242.0938 C15H14O3+ 1 242.0937 0.1
243.0656 C14H11O4+ 1 243.0652 1.65
247.0755 C17H11O2+ 1 247.0754 0.47
248.0824 C17H12O2+ 1 248.0832 -2.97
249.0775 C16H11NO2+ 1 249.0784 -3.92
249.091 C17H13O2+ 1 249.091 -0.07
250.0618 C16H10O3+ 1 250.0624 -2.47
250.0871 C16H12NO2+ 1 250.0863 3.18
250.0984 C17H14O2+ 1 250.0988 -1.52
251.07 C16H11O3+ 1 251.0703 -0.93
251.093 C16H13NO2+ 1 251.0941 -4.17
251.1066 C17H15O2+ 1 251.1067 -0.05
252.0782 C16H12O3+ 1 252.0781 0.29
252.102 C16H14NO2+ 1 252.1019 0.27
252.1134 C17H16O2+ 1 252.1145 -4.22
253.0856 C16H13O3+ 1 253.0859 -1.33
254.0815 C15H12NO3+ 1 254.0812 1.22
254.0936 C16H14O3+ 1 254.0937 -0.53
255.0652 C15H11O4+ 1 255.0652 -0.07
255.1012 C16H15O3+ 1 255.1016 -1.3
256.0736 C15H12O4+ 1 256.073 2.15
256.0974 C15H14NO3+ 1 256.0968 2.24
256.1091 C16H16O3+ 1 256.1094 -1.1
263.0699 C17H11O3+ 1 263.0703 -1.43
264.0778 C17H12O3+ 1 264.0781 -1.01
264.1022 C17H14NO2+ 1 264.1019 1.05
265.0859 C17H13O3+ 1 265.0859 -0.13
265.1105 C17H15NO2+ 1 265.1097 2.95
266.0932 C17H14O3+ 1 266.0937 -2.02
267.1015 C17H15O3+ 1 267.1016 -0.35
268.0729 C16H12O4+ 1 268.073 -0.47
268.097 C16H14NO3+ 1 268.0968 0.53
269.0811 C16H13O4+ 1 269.0808 1.07
270.0882 C16H14O4+ 1 270.0887 -1.7
270.1122 C16H16NO3+ 1 270.1125 -1.04
272.1291 C16H18NO3+ 1 272.1281 3.47
277.0855 C18H13O3+ 1 277.0859 -1.58
279.0649 C17H11O4+ 1 279.0652 -1.19
279.1003 C18H15O3+ 1 279.1016 -4.39
280.0725 C17H12O4+ 1 280.073 -1.88
280.0974 C17H14NO3+ 1 280.0968 2.02
281.1164 C18H17O3+ 1 281.1172 -2.82
282.0891 C17H14O4+ 1 282.0887 1.5
283.0967 C17H15O4+ 1 283.0965 0.7
284.1276 C17H18NO3+ 1 284.1281 -1.95
285.0763 C16H13O5+ 1 285.0757 1.92
285.1126 C17H17O4+ 1 285.1121 1.56
286.1074 C16H16NO4+ 1 286.1074 0.14
287.0908 C16H15O5+ 1 287.0914 -2.12
292.0974 C18H14NO3+ 1 292.0968 2.13
293.0803 C18H13O4+ 1 293.0808 -1.75
293.1045 C18H15NO3+ 1 293.1046 -0.52
294.1123 C18H16NO3+ 1 294.1125 -0.67
295.0964 C18H15O4+ 1 295.0965 -0.17
295.1212 C18H17NO3+ 1 295.1203 3.02
296.0687 C17H12O5+ 1 296.0679 2.7
296.0919 C17H14NO4+ 1 296.0917 0.72
296.1277 C18H18NO3+ 1 296.1281 -1.37
297.1119 C18H17O4+ 1 297.1121 -0.87
298.119 C18H18O4+ 1 298.12 -3.27
298.1436 C18H20NO3+ 1 298.1438 -0.42
300.1231 C17H18NO4+ 1 300.123 0.34
301.1308 C17H19NO4+ 1 301.1309 -0.31
306.1127 C19H16NO3+ 1 306.1125 0.65
308.1284 C19H18NO3+ 1 308.1281 0.95
311.0914 C18H15O5+ 1 311.0914 0.08
311.1158 C18H17NO4+ 1 311.1152 2.03
312.1222 C18H18NO4+ 1 312.123 -2.62
314.1027 C17H16NO5+ 1 314.1023 1.13
314.1387 C18H20NO4+ 1 314.1387 0.14
324.1232 C19H18NO4+ 1 324.123 0.49
325.108 C19H17O5+ 1 325.1071 2.9
326.116 C19H18O5+ 2 326.1149 3.51
326.1386 C19H20NO4+ 1 326.1387 -0.15
328.117 C18H18NO5+ 1 328.1179 -2.81
342.1336 C19H20NO5+ 1 342.1336 -0.09
PK$NUM_PEAK: 132
PK$PEAK: m/z int. rel.int.
133.0521 1903.4 47
137.0598 5561.5 139
150.0551 2384.6 59
152.0708 2341.4 58
160.0755 1188 29
165.0788 2542.3 63
176.0711 3048.8 76
179.0702 2568.3 64
179.0856 1321.7 33
181.0859 6825 170
188.0701 1402.7 35
188.0834 1934.5 48
191.0701 1403.9 35
195.0805 5131.4 128
196.0885 1685.8 42
197.0592 1237.5 30
199.075 1108.2 27
203.094 2668.9 66
205.0647 2017.4 50
206.072 1771.8 44
207.0803 5133.9 128
207.1014 3422 85
208.0888 2250.2 56
209.0598 1285.5 32
209.0961 2492.5 62
210.0677 1699.4 42
211.0753 4304.5 107
211.1121 1202.2 30
212.0835 2652.9 66
213.0918 1580.9 39
219.0808 2228.5 55
221.0962 2274.5 56
222.0681 1589.7 39
222.0912 1303.7 32
223.0754 7985.7 199
224.0833 8768.5 219
225.0905 4089 102
226.062 1036.1 25
226.099 1853.6 46
227.0701 9796.6 244
227.1065 1771.1 44
234.068 2177.1 54
234.1132 2008.7 50
235.0753 10815.8 270
236.0715 1464.3 36
236.0831 4837.5 120
236.1079 1874.9 46
237.0544 1504.9 37
237.0909 8408.1 210
238.0983 4238.2 105
239.0707 2723.1 68
239.1066 14866.5 371
240.0778 7285.6 182
240.1014 2072 51
240.1153 1744.5 43
241.0859 8619.3 215
242.0938 4312.6 107
243.0656 2016.8 50
247.0755 2215.7 55
248.0824 1721.9 43
249.0775 1181.8 29
249.091 5058.4 126
250.0618 1215.9 30
250.0871 3573.8 89
250.0984 4159.3 103
251.07 12156.3 303
251.093 1987.9 49
251.1066 7055.5 176
252.0782 10323.2 258
252.102 4269.4 106
252.1134 2396.8 59
253.0856 5403.7 135
254.0815 1933.7 48
254.0936 1651.6 41
255.0652 6718.8 167
255.1012 9023.2 225
256.0736 1691.2 42
256.0974 1399.8 34
256.1091 1994.4 49
263.0699 7447 186
264.0778 2648.9 66
264.1022 4228.1 105
265.0859 10473.4 261
265.1105 2466.6 61
266.0932 6890.4 172
267.1015 39959.6 999
268.0729 5155.4 128
268.097 9924.5 248
269.0811 5587.9 139
270.0882 6415 160
270.1122 1393.7 34
272.1291 1500.9 37
277.0855 2337.2 58
279.0649 6563.2 164
279.1003 4769.1 119
280.0725 3391.9 84
280.0974 6281.8 157
281.1164 3796.9 94
282.0891 1386.2 34
283.0967 18431.9 460
284.1276 1563.4 39
285.0763 1743.9 43
285.1126 5125.2 128
286.1074 3407.2 85
287.0908 5237 130
292.0974 3347 83
293.0803 3637.2 90
293.1045 3057.1 76
294.1123 5585.6 139
295.0964 24713.4 617
295.1212 2480.3 62
296.0687 1420 35
296.0919 6819.3 170
296.1277 3277.2 81
297.1119 3690.2 92
298.119 2678.7 66
298.1436 2551.2 63
300.1231 13241.4 331
301.1308 2027.2 50
306.1127 1414.6 35
308.1284 2404.8 60
311.0914 18661.6 466
311.1158 2154.5 53
312.1222 2763.6 69
314.1027 3202.5 80
314.1387 2429.7 60
324.1232 6843.2 171
325.108 2541 63
326.116 1320.4 33
326.1386 1264 31
328.117 6340.1 158
342.1336 4310.6 107
//
