MassBank Record: MSBNK-Washington_State_Univ-BML00544
ACCESSION: MSBNK-Washington_State_Univ-BML00544
RECORD_TITLE: Colchicine; LC-ESI-QTOF; MS2; CE 40 ev; [M+H]+
DATE: 2016.01.19 (Created 2012.10.26)
AUTHORS: Cuthbertson DJ, Johnson SR, Lange BM, Institute of Biological Chemistry, Washington State University
LICENSE: CC BY-SA
COMMENT: relative retention time with respect to 9-anthracene Carboxylic Acid is 0.979
CH$NAME: Colchicine
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C22H25NO6
CH$EXACT_MASS: 399.168188
CH$SMILES: CC(=O)NC1CCC2=CC(=C(C(=C2C3=CC=C(C(=O)C=C13)OC)OC)OC)OC
CH$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)
CH$LINK: CAS
64-86-8
CH$LINK: CHEMSPIDER
2731
CH$LINK: PUBCHEM
CID:2833
CH$LINK: INCHIKEY
IAKHMKGGTNLKSZ-UHFFFAOYSA-N
CH$LINK: COMPTOX
DTXSID20274387
AC$INSTRUMENT: Agilent 1200 RRLC; Agilent 6520 QTOF
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 ev
AC$MASS_SPECTROMETRY: COLLISION_GAS N2
AC$MASS_SPECTROMETRY: SCANNING m/z 100-1000
AC$CHROMATOGRAPHY: COLUMN_NAME Agilent C8 Cartridge Column 2.1X30mm 3.5 micron (guard); Agilent SB-Aq 2.1x50mm 1.8 micron (analytical)
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 60 C
AC$CHROMATOGRAPHY: FLOW_GRADIENT linear from 98A/2B at 0 min to 2A/98B at 13 min, hold 6 min at 2A/98B, reequilibration 98A/2B (5 min)
AC$CHROMATOGRAPHY: FLOW_RATE 0.6 ml/min
AC$CHROMATOGRAPHY: RETENTION_TIME 7.217
AC$CHROMATOGRAPHY: SOLVENT A water with 0.2% acetic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.2% acetic acid
MS$FOCUSED_ION: BASE_PEAK 267
MS$FOCUSED_ION: PRECURSOR_M/Z 400.1755
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-0gba-0091000000-fb24bc910ffe7bd74811
PK$NUM_PEAK: 161
PK$PEAK: m/z int. rel.int.
150.0684 21 79
152.066 29 109
161.0565 40 151
165.0703 28 106
167.0836 21 79
175.0561 35 132
176.066 45 170
176.0834 67 253
179.086 32 121
180.0477 28 106
181.0591 22 83
181.0811 48 181
181.0908 40 151
188.0752 23 87
192.0742 24 90
192.2545 20 75
194.0657 29 109
195.0841 50 188
197.0846 23 87
203.0866 37 139
206.0757 60 226
207.0886 43 162
208.0543 25 94
208.0833 24 90
209.0507 25 94
209.0987 52 196
211.0816 21 79
211.1043 27 102
212.0805 26 98
212.091 21 79
214.0653 29 109
218.0792 23 87
219.0704 40 151
219.0843 99 373
220.0856 79 298
221.0943 33 124
222.0617 35 132
223.0781 33 124
224.0799 151 569
225.082 48 181
225.0983 43 162
225.1105 27 102
227.0645 43 162
227.1044 43 162
230.1171 23 87
233.0465 34 128
234.0662 30 113
234.1098 23 87
235.0724 95 358
236.0797 26 98
236.0959 42 158
237.0872 92 347
238.1002 24 90
239.1042 145 547
240.0762 56 211
240.105 26 98
241.0788 28 106
241.0917 72 271
242.0741 34 128
243.0691 23 87
243.1083 27 102
247.0709 43 162
247.0922 55 207
248.0761 35 132
249.0878 48 181
249.1091 44 166
250.0545 25 94
250.091 93 351
250.1344 28 106
251.0676 174 656
251.0964 71 268
251.1096 50 188
252.0793 169 637
252.1038 54 204
252.12 42 158
253.1009 29 109
253.1209 31 117
254.0934 24 90
254.1144 32 121
255.0307 22 83
255.0628 59 222
255.1014 46 173
255.1155 25 94
256.0672 30 113
256.0885 21 79
256.1039 26 98
256.1353 27 102
257.1171 20 75
262.0602 22 83
262.0916 20 75
263.0695 37 139
263.0838 60 226
264.0809 21 79
264.1048 72 271
265.0858 230 867
266.0918 39 147
266.127 28 106
267.0988 265 999
267.1253 22 83
268.0861 22 83
268.1021 28 106
269.0774 23 87
269.1114 27 102
270.0825 68 256
270.0955 21 79
270.1118 37 139
271.09 44 166
277.0818 56 211
278.0827 90 339
279.0671 146 550
279.093 43 162
280.0901 32 121
280.1047 21 79
280.122 32 121
281.1089 65 245
282.0797 24 90
282.1179 127 479
283.0468 30 113
283.0993 135 509
283.1409 24 90
284.1074 58 219
285.07 40 151
285.1032 26 98
286.1047 44 166
287.091 80 302
292.0944 21 79
293.1018 46 173
294.0806 84 317
294.1035 59 222
295.0935 250 942
295.1239 60 226
296.0693 39 147
296.0934 45 170
296.1259 22 83
297.1074 78 294
298.0821 25 94
298.1103 34 128
298.1293 24 90
299.1189 26 98
300.1184 141 532
302.0799 31 117
307.102 46 173
308.0992 32 121
308.1175 56 211
309.1003 39 147
309.1203 39 147
310.0985 48 181
310.1166 86 324
311.0893 210 792
314.105 92 347
314.1419 29 109
323.1119 44 166
324.1297 72 271
325.1036 44 166
326.1059 27 102
326.1322 36 136
328.1168 60 226
339.1369 51 192
340.1511 21 79
342.1323 67 253
343.1353 21 79
//