ACCESSION: MSBNK-Athens_Univ-AU117104
RECORD_TITLE: Colchicine; LC-ESI-QTOF; MS2; CE: 40 eV; R=35000; [M+H]+
DATE: 2015.09.23
AUTHORS: Nikiforos Alygizakis, Anna Bletsou, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) 2015 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 1171
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$EXACT_MASS: 399.1681875
CH$SMILES: C/C(=N\[C@H]1CCc2cc(c(c(c2-c3c1cc(=O)c(cc3)OC)OC)OC)OC)/O
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
30512-31-3
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: Bruker maXis Impact
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Acclaim RSLC C18 2.2um, 2.1x100mm, Thermo
AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0-1 min, 61/39 at 3 min, 0.1/99.9 at 14-16 min, 99/1 at 16.1-20 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min at 0-3 min, 400 uL/min at 14 min, 480 uL/min at 16-19 min, 200 uL/min at 19.1-20 min
AC$CHROMATOGRAPHY: RETENTION_TIME 6.3 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.01% formic acid and 5mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B 90:10 water:methanol with 0.01% formic acid and 5mM ammonium formate
MS$FOCUSED_ION: BASE_PEAK 400.1632
MS$FOCUSED_ION: PRECURSOR_M/Z 400.1755
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.0.2
PK$SPLASH: splash10-03ea-0095000000-a943a6323e48991251b7
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
137.0575 C8H9O2+ 1 137.0597 -16.05
145.0586 C2H11NO6+ 1 145.0581 3.77
150.048 C12H6+ 2 150.0464 10.82
151.0728 C9H11O2+ 1 151.0754 -17.21
152.0646 C12H8+ 3 152.0621 16.72
160.07 C7H12O4+ 1 160.073 -18.74
161.05 C9H7NO2+ 1 161.0471 18
165.0718 C13H9+ 2 165.0699 11.35
176.0652 C7H12O5+ 3 176.0679 -15.43
177.045 C9H7NO3+ 2 177.042 16.95
178.0715 C6H12NO5+ 3 178.071 2.83
179.0611 C9H9NO3+ 2 179.0577 18.99
181.0562 C5H11NO6+ 3 181.0581 -10.39
181.0765 C9H11NO3+ 2 181.0733 17.67
182.0815 C9H12NO3+ 2 182.0812 1.92
188.074 C11H10NO2+ 2 188.0706 18.08
190.0799 C15H10+ 3 190.0777 11.36
191.0613 C10H9NO3+ 2 191.0577 18.84
193.0668 C14H9O+ 3 193.0648 10.23
195.0735 C6H13NO6+ 3 195.0737 -1.18
203.0866 C16H11+ 4 203.0855 5.23
204.0578 C15H8O+ 4 204.057 4.1
205.0761 C11H11NO3+ 2 205.0733 13.62
207.0731 C7H13NO6+ 4 207.0737 -2.88
207.093 C11H13NO3+ 3 207.089 19.32
208.0809 C7H14NO6+ 4 208.0816 -3.29
209.086 C14H11NO+ 3 209.0835 11.68
211.067 C13H9NO2+ 2 211.0628 19.9
212.0739 C13H10NO2+ 3 212.0706 15.56
213.0799 C13H11NO2+ 2 213.0784 6.83
218.0705 C16H10O+ 3 218.0726 -9.8
219.0825 C16H11O+ 4 219.0804 9.21
220.088 C16H12O+ 3 220.0883 -1.23
221.0889 C8H15NO6+ 4 221.0894 -2.38
222.1039 C16H14O+ 4 222.1039 0.08
223.0667 C14H9NO2+ 3 223.0628 17.48
224.0744 C14H10NO2+ 3 224.0706 16.96
225.0824 C14H11NO2+ 3 225.0784 17.77
226.0541 C13H8NO3+ 3 226.0499 18.58
226.0906 C14H12NO2+ 3 226.0863 19.2
227.0621 C13H9NO3+ 3 227.0577 19.4
227.0972 C14H13NO2+ 2 227.0941 13.76
234.0593 C15H8NO2+ 3 234.055 18.65
234.1052 C17H14O+ 4 234.1039 5.65
235.0665 C15H9NO2+ 3 235.0628 15.93
235.1099 C17H15O+ 3 235.1117 -8.01
236.0739 C15H10NO2+ 3 236.0706 13.91
237.0868 C16H13O2+ 3 237.091 -17.72
238.0895 C15H12NO2+ 3 238.0863 13.69
239.0603 C14H9NO3+ 2 239.0577 10.8
239.0986 C15H13NO2+ 3 239.0941 18.82
240.0692 C14H10NO3+ 3 240.0655 15.39
240.1041 C15H14NO2+ 2 240.1019 9.14
241.077 C14H11NO3+ 3 241.0733 15.08
242.0857 C14H12NO3+ 3 242.0812 18.67
243.0567 C13H9NO4+ 3 243.0526 16.87
243.0894 C14H13NO3+ 3 243.089 1.87
247.0668 C16H9NO2+ 3 247.0628 16.19
248.0754 C16H10NO2+ 3 248.0706 19.41
249.0814 C16H11NO2+ 3 249.0784 11.84
250.0893 C16H12NO2+ 3 250.0863 12.3
251.0618 C15H9NO3+ 3 251.0577 16.48
251.0976 C16H13NO2+ 3 251.0941 14.11
252.069 C15H10NO3+ 3 252.0655 13.95
252.1034 C16H14NO2+ 2 252.1019 5.94
253.0763 C15H11NO3+ 3 253.0733 11.8
253.1084 C16H15NO2+ 3 253.1097 -5.25
254.0838 C15H12NO3+ 3 254.0812 10.32
255.0576 C14H9NO4+ 2 255.0526 19.39
255.093 C15H13NO3+ 3 255.089 15.51
256.0636 C14H10NO4+ 2 256.0604 12.19
256.0983 C15H14NO3+ 3 256.0968 5.9
257.0725 C14H11NO4+ 3 257.0683 16.34
257.1095 C15H15NO3+ 3 257.1046 18.83
258.0794 C14H12NO4+ 2 258.0761 12.85
258.1102 C12H18O6+ 3 258.1098 1.64
259.0869 C14H13NO4+ 2 259.0839 11.49
263.0606 C16H9NO3+ 3 263.0577 11.09
263.0844 C21H11+ 4 263.0855 -4.18
264.0632 C13H12O6+ 3 264.0628 1.35
264.0909 C21H12+ 4 264.0934 -9.12
265.0766 C16H11NO3+ 3 265.0733 12.23
265.102 C21H13+ 4 265.1012 3.01
266.0838 C16H12NO3+ 3 266.0812 9.99
266.1077 C21H14+ 4 266.109 -4.96
268.0638 C15H10NO4+ 2 268.0604 12.53
268.0958 C16H14NO3+ 3 268.0968 -3.94
268.1204 C13H18NO5+ 4 268.1179 9.16
269.0708 C15H11NO4+ 2 269.0683 9.53
269.1036 C16H15NO3+ 3 269.1046 -3.93
270.0804 C15H12NO4+ 2 270.0761 15.96
270.1137 C16H16NO3+ 3 270.1125 4.55
271.0852 C15H13NO4+ 2 271.0839 4.86
271.1133 C20H15O+ 4 271.1117 5.87
272.0952 C15H14NO4+ 2 272.0917 12.77
272.1182 C20H16O+ 4 272.1196 -5.16
273.1019 C15H15NO4+ 3 273.0996 8.65
276.0684 C17H10NO3+ 3 276.0655 10.47
277.0772 C17H11NO3+ 3 277.0733 13.78
277.0987 C22H13+ 5 277.1012 -9.09
278.0826 C17H12NO3+ 3 278.0812 4.97
279.057 C16H9NO4+ 3 279.0526 15.63
279.0899 C17H13NO3+ 3 279.089 3.17
279.1125 C14H17NO5+ 5 279.1101 8.47
280.0623 C16H10NO4+ 3 280.0604 6.54
280.0904 C21H12O+ 4 280.0883 7.45
281.0732 C16H11NO4+ 3 281.0683 17.69
281.1077 C17H15NO3+ 3 281.1046 10.93
282.115 C17H16NO3+ 4 282.1125 8.88
283.1168 C16[13]CH16NO3+ 1 283.1164 1.59
284.0923 C16H14NO4+ 2 284.0917 1.92
284.119 C21H16O+ 4 284.1196 -2.16
285.0676 C15H11NO5+ 4 285.0632 15.61
285.1026 C16H15NO4+ 2 285.0996 10.69
285.1254 C21H17O+ 5 285.1274 -6.84
286.1051 C15[13]CH15NO4+ 1 286.1035 5.76
287.0825 C15H13NO5+ 3 287.0788 12.93
292.0882 C22H12O+ 4 292.0883 -0.2
292.0986 C18H14NO3+ 4 292.0968 6.09
295.0865 C17H13NO4+ 3 295.0839 8.68
295.1091 C22H15O+ 5 295.1117 -8.79
296.0585 C16H10NO5+ 3 296.0553 10.53
296.0882 C16[13]CH13NO4+ 1 296.0878 1.15
297.1014 C17H15NO4+ 3 297.0996 6.19
297.1272 C22H17O+ 4 297.1274 -0.56
298.0735 C16H12NO5+ 3 298.071 8.32
298.1097 C17H16NO4+ 3 298.1074 7.83
298.1341 C22H18O+ 5 298.1352 -3.82
299.1149 C17H17NO4+ 2 299.1152 -1.1
300.0838 C16H14NO5+ 2 300.0866 -9.47
300.1141 C21H16O2+ 2 300.1145 -1.33
301.0966 C16H15NO5+ 3 301.0945 7.18
301.1204 C21H17O2+ 3 301.1223 -6.29
302.1075 C16H16NO5+ 3 302.1023 17.28
306.104 C16H18O6+ 3 306.1098 -18.95
307.1106 C15H17NO6+ 4 307.105 18.26
308.0936 C18H14NO4+ 3 308.0917 5.99
308.1193 C16H20O6+ 3 308.1254 -19.83
309.1024 C18H15NO4+ 3 309.0996 9.11
310.1089 C18H16NO4+ 3 310.1074 5.02
311.0813 C17H13NO5+ 3 311.0788 7.88
311.1096 C17[13]CH16NO4+ 1 311.1113 -5.29
312.0836 C16[13]CH13NO5+ 1 312.0827 2.92
313.0977 C17H15NO5+ 4 313.0945 10.2
313.133 C18H19NO4+ 3 313.1309 6.78
314.0937 C21H14O3+ 3 314.0937 -0.12
314.1291 C22H18O2+ 3 314.1301 -3.15
315.1026 C21H15O3+ 2 315.1016 3.41
315.1337 C22H19O2+ 3 315.138 -13.57
316.1441 C22H20O2+ 3 316.1458 -5.46
320.0859 C19H14NO4+ 2 320.0917 -18.12
323.115 C19H17NO4+ 2 323.1152 -0.78
323.1432 C17H23O6+ 3 323.1489 -17.64
324.1169 C19H18NO4+ 2 324.123 -18.82
325.1034 C22H15NO2+ 4 325.1097 -19.38
326.1089 C19H18O5+ 3 326.1149 -18.4
328.1077 C22H16O3+ 3 328.1094 -5.22
328.1359 C22H18NO2+ 2 328.1332 8.15
329.1135 C21[13]CH16O3+ 1 329.1133 0.53
330.1244 C22H18O3+ 3 330.125 -1.84
330.1549 C22H20NO2+ 3 330.1489 18.17
336.105 C20H16O5+ 1 336.0992 17.26
336.1177 C20H18NO4+ 1 336.123 -15.94
341.1291 C19H19NO5+ 2 341.1258 9.81
342.1268 C19H20NO5+ 3 342.1336 -19.88
343.126 C22H17NO3+ 3 343.1203 16.61
344.1309 C22H18NO3+ 2 344.1281 8.02
350.1217 C21H18O5+ 2 350.1149 19.42
352.1121 C20H18NO5+ 2 352.1179 -16.47
354.163 C21H24NO4+ 2 354.17 -19.76
358.1583 C20H24NO5+ 2 358.1649 -18.43
359.1618 C19[13]CH24NO5+ 1 359.1688 -19.49
366.1268 C21H20NO5+ 1 366.1336 -18.57
367.1345 C21H21NO5+ 2 367.1414 -18.8
368.132 C21H20O6+ 1 368.1254 19.36
382.1465 C22H22O6+ 2 382.1411 14.13
400.1678 C22H26NO6+ 1 400.1755 -19.24
PK$NUM_PEAK: 177
PK$PEAK: m/z int. rel.int.
137.0575 928 69
145.0586 308 23
150.048 372 27
151.0728 324 24
152.0646 632 47
160.07 364 27
161.05 428 32
165.0718 732 54
176.0652 696 52
177.045 512 38
178.0715 308 23
179.0611 424 31
181.0562 348 26
181.0765 2164 162
182.0815 312 23
188.074 312 23
190.0799 376 28
191.0613 420 31
193.0668 520 38
195.0735 612 45
203.0866 784 58
204.0578 424 31
205.0761 372 27
207.0731 528 39
207.093 1440 107
208.0809 432 32
209.086 332 24
211.067 448 33
212.0739 308 23
213.0799 336 25
218.0705 312 23
219.0825 544 40
220.088 624 46
221.0889 328 24
222.1039 432 32
223.0667 868 65
224.0744 848 63
225.0824 1012 75
226.0541 304 22
226.0906 668 50
227.0621 808 60
227.0972 376 28
234.0593 308 23
234.1052 1328 99
235.0665 1556 116
235.1099 420 31
236.0739 836 62
237.0868 1040 77
238.0895 656 49
239.0603 552 41
239.0986 1736 130
240.0692 628 47
240.1041 704 52
241.077 1276 95
242.0857 2076 155
243.0567 388 29
243.0894 356 26
247.0668 472 35
248.0754 528 39
249.0814 848 63
250.0893 1576 118
251.0618 1760 131
251.0976 1836 137
252.069 1668 125
252.1034 1236 92
253.0763 1044 78
253.1084 432 32
254.0838 1104 82
255.0576 1272 95
255.093 1732 129
256.0636 352 26
256.0983 868 65
257.0725 508 38
257.1095 464 34
258.0794 668 50
258.1102 392 29
259.0869 320 23
263.0606 1156 86
263.0844 428 32
264.0632 580 43
264.0909 708 53
265.0766 1596 119
265.102 832 62
266.0838 2356 176
266.1077 1056 79
268.0638 532 39
268.0958 3624 271
268.1204 356 26
269.0708 1000 74
269.1036 852 63
270.0804 2372 177
270.1137 632 47
271.0852 1032 77
271.1133 332 24
272.0952 592 44
272.1182 356 26
273.1019 668 50
276.0684 484 36
277.0772 860 64
277.0987 592 44
278.0826 2768 207
279.057 1460 109
279.0899 1992 149
279.1125 352 26
280.0623 728 54
280.0904 1488 111
281.0732 684 51
281.1077 3580 268
282.115 13324 999
283.1168 2808 210
284.0923 2748 206
284.119 1012 75
285.0676 468 35
285.1026 6432 482
285.1254 560 41
286.1051 1712 128
287.0825 1720 128
292.0882 716 53
292.0986 692 51
295.0865 12404 930
295.1091 2768 207
296.0585 408 30
296.0882 3536 265
297.1014 1732 129
297.1272 1120 83
298.0735 576 43
298.1097 4300 322
298.1341 3024 226
299.1149 2072 155
300.0838 768 57
300.1141 3808 285
301.0966 464 34
301.1204 1964 147
302.1075 1096 82
306.104 440 32
307.1106 428 32
308.0936 716 53
308.1193 1612 120
309.1024 2488 186
310.1089 13128 984
311.0813 8624 646
311.1096 3648 273
312.0836 1488 111
313.0977 896 67
313.133 1784 133
314.0937 1632 122
314.1291 1520 113
315.1026 588 44
315.1337 548 41
316.1441 804 60
320.0859 300 22
323.115 428 32
323.1432 392 29
324.1169 2968 222
325.1034 780 58
326.1089 4724 354
328.1077 5800 434
328.1359 376 28
329.1135 1528 114
330.1244 596 44
330.1549 368 27
336.105 308 23
336.1177 452 33
341.1291 2660 199
342.1268 3164 237
343.126 2004 150
344.1309 324 24
350.1217 388 29
352.1121 740 55
354.163 324 24
358.1583 4520 338
359.1618 896 67
366.1268 312 23
367.1345 700 52
368.132 324 24
382.1465 548 41
400.1678 820 61
//
