ACCESSION: MSBNK-Athens_Univ-AU117103
RECORD_TITLE: Colchicine; LC-ESI-QTOF; MS2; CE: 30 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 30 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$CHROMATOGRAPHY: RETENTION_TIME 6.2 min
AC$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 400.163
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: splash10-0zfr-0049400000-687a4992eca4a902fc11
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
137.0574 C8H9O2+ 1 137.0597 -16.78
152.0642 C12H8+ 2 152.0621 14.05
181.076 C9H11NO3+ 2 181.0733 14.91
193.0679 C7H13O6+ 3 193.0707 -14.38
203.0869 C16H11+ 3 203.0855 7
205.0768 C11H11NO3+ 3 205.0733 17.07
207.0926 C11H13NO3+ 2 207.089 17.17
219.0929 C12H13NO3+ 3 219.089 17.77
220.0899 C16H12O+ 4 220.0883 7.26
222.1039 C16H14O+ 4 222.1039 -0.3
234.1042 C17H14O+ 4 234.1039 1.3
235.1105 C17H15O+ 3 235.1117 -5.43
238.0902 C15H12NO2+ 3 238.0863 16.38
239.0981 C15H13NO2+ 3 239.0941 17.01
240.1009 C15H14NO2+ 3 240.1019 -4.03
242.086 C14H12NO3+ 4 242.0812 19.82
245.0958 C18H13O+ 4 245.0961 -1.08
249.0819 C16H11NO2+ 3 249.0784 13.81
250.0882 C16H12NO2+ 2 250.0863 7.84
251.0621 C15H9NO3+ 4 251.0577 17.53
251.0963 C16H13NO2+ 2 251.0941 8.86
252.0687 C15H10NO3+ 3 252.0655 12.76
252.1042 C16H14NO2+ 2 252.1019 8.94
253.0757 C15H11NO3+ 2 253.0733 9.31
253.1137 C16H15NO2+ 3 253.1097 15.75
254.086 C15H12NO3+ 3 254.0812 18.89
255.0906 C15H13NO3+ 3 255.089 6.27
256.0982 C15H14NO3+ 3 256.0968 5.49
257.1079 C15H15NO3+ 3 257.1046 12.75
263.0876 C21H11+ 4 263.0855 8.04
264.0929 C21H12+ 4 264.0934 -1.65
266.0832 C16H12NO3+ 4 266.0812 7.62
266.1082 C21H14+ 4 266.109 -3.01
267.0921 C16H13NO3+ 3 267.089 11.57
268.0992 C16H14NO3+ 3 268.0968 8.88
270.0814 C15H12NO4+ 3 270.0761 19.71
270.1138 C16H16NO3+ 3 270.1125 4.77
271.0867 C15H13NO4+ 2 271.0839 10.45
271.123 C16H17NO3+ 3 271.1203 10.05
273.1015 C15H15NO4+ 3 273.0996 7.14
276.1167 C19H16O2+ 2 276.1145 8.2
278.0836 C17H12NO3+ 4 278.0812 8.71
279.0554 C16H9NO4+ 2 279.0526 9.89
279.0913 C17H13NO3+ 4 279.089 8.11
280.096 C17H14NO3+ 3 280.0968 -2.85
281.1081 C17H15NO3+ 3 281.1046 12.38
282.1152 C17H16NO3+ 4 282.1125 9.6
283.1204 C16[13]CH16NO3+ 1 283.1164 14.2
284.0949 C16H14NO4+ 2 284.0917 11.32
284.1223 C21H16O+ 4 284.1196 9.71
285.1024 C16H15NO4+ 2 285.0996 10.05
285.1303 C21H17O+ 4 285.1274 10.21
287.0804 C15H13NO5+ 4 287.0788 5.37
287.1149 C16H17NO4+ 2 287.1152 -0.96
292.0983 C18H14NO3+ 4 292.0968 5
294.0788 C17H12NO4+ 3 294.0761 9.18
294.1015 C22H14O+ 5 294.1039 -8.15
296.0875 C17H14NO4+ 2 296.0917 -14.35
296.1163 C22H16O+ 5 296.1196 -11.1
298.0759 C16H12NO5+ 3 298.071 16.3
298.1104 C17H16NO4+ 3 298.1074 10.2
298.1335 C22H18O+ 5 298.1352 -5.69
299.1168 C17H17NO4+ 3 299.1152 5.38
300.0871 C16H14NO5+ 2 300.0866 1.42
300.1189 C17H18NO4+ 2 300.123 -13.67
301.0973 C16H15NO5+ 3 301.0945 9.48
301.1246 C21H17O2+ 2 301.1223 7.6
302.1035 C16H16NO5+ 3 302.1023 3.89
302.1323 C21H18O2+ 2 302.1301 7.18
303.1099 C16H17NO5+ 2 303.1101 -0.65
307.1089 C15H17NO6+ 4 307.105 12.65
308.0913 C18H14NO4+ 2 308.0917 -1.3
308.1166 C15H18NO6+ 5 308.1129 12.21
309.1283 C16H21O6+ 3 309.1333 -15.98
310.1093 C18H16NO4+ 3 310.1074 6.09
311.11 C22H15O2+ 2 311.1067 10.64
312.1136 C21[13]CH15O2+ 1 312.1106 9.71
313.0967 C17H15NO5+ 3 313.0945 7.19
313.1338 C18H19NO4+ 4 313.1309 9.54
314.1336 C17[13]CH19NO4+ 1 314.1348 -3.73
315.1139 C17H17NO5+ 4 315.1101 12
315.1406 C22H19O2+ 2 315.138 8.44
316.145 C22H20O2+ 3 316.1458 -2.34
317.1502 C22H21O2+ 4 317.1536 -10.89
322.1338 C16H20NO6+ 3 322.1285 16.33
323.1167 C19H17NO4+ 2 323.1152 4.59
323.1419 C16H21NO6+ 3 323.1363 17.23
324.1181 C19H18NO4+ 1 324.123 -15.12
325.1258 C19H19NO4+ 2 325.1309 -15.69
326.1214 C19H18O5+ 3 326.1149 19.93
327.1088 C17[13]CH16NO5+ 1 327.1062 8.06
328.1088 C22H16O3+ 3 328.1094 -1.91
329.1136 C22H17O3+ 4 329.1172 -10.88
330.1229 C22H18O3+ 4 330.125 -6.39
330.1636 C19H24NO4+ 2 330.17 -19.38
331.162 C22H21NO2+ 2 331.1567 16.09
336.1164 C20H18NO4+ 1 336.123 -19.64
339.1398 C20H21NO4+ 2 339.1465 -19.76
341.1277 C19H19NO5+ 2 341.1258 5.52
342.1285 C18[13]CH19NO5+ 1 342.1297 -3.37
343.1267 C22H17NO3+ 3 343.1203 18.65
344.1334 C22H18NO3+ 2 344.1281 15.34
350.1339 C21H20NO4+ 1 350.1387 -13.71
351.1397 C21H21NO4+ 1 351.1465 -19.37
352.112 C20H18NO5+ 2 352.1179 -16.76
354.1638 C21H24NO4+ 2 354.17 -17.5
356.1423 C20H22NO5+ 2 356.1492 -19.37
357.140 C20H21O6+ 2 357.1333 18.76
358.1578 C20H24NO5+ 2 358.1649 -19.82
359.1552 C20H23O6+ 1 359.1489 17.54
360.160 C19[13]CH23O6+ 1 360.1528 19.99
367.1343 C21H21NO5+ 2 367.1414 -19.34
368.1324 C21H20O6+ 2 368.1254 19.02
369.1498 C21H23NO5+ 1 369.1571 -19.78
382.1583 C22H24NO5+ 2 382.1649 -17.27
383.1622 C21[13]CH24NO5+ 1 383.1688 -17.23
400.1685 C22H26NO6+ 1 400.1755 -17.49
401.1718 C21[13]CH26NO6+ 1 401.1794 -18.94
PK$NUM_PEAK: 118
PK$PEAK: m/z int. rel.int.
137.0574 524 8
152.0642 340 5
181.076 1164 19
193.0679 312 5
203.0869 412 6
205.0768 384 6
207.0926 424 7
219.0929 644 10
220.0899 308 5
222.1039 312 5
234.1042 3064 51
235.1105 420 7
238.0902 408 6
239.0981 380 6
240.1009 312 5
242.086 520 8
245.0958 412 6
249.0819 612 10
250.0882 552 9
251.0621 400 6
251.0963 648 10
252.0687 356 6
252.1042 588 9
253.0757 456 7
253.1137 348 5
254.086 376 6
255.0906 436 7
256.0982 620 10
257.1079 320 5
263.0876 308 5
264.0929 340 5
266.0832 684 11
266.1082 364 6
267.0921 2272 38
268.0992 1424 24
270.0814 672 11
270.1138 732 12
271.0867 424 7
271.123 424 7
273.1015 584 9
276.1167 332 5
278.0836 2668 45
279.0554 388 6
279.0913 1016 17
280.096 872 14
281.1081 3120 52
282.1152 14436 244
283.1204 3260 55
284.0949 824 13
284.1223 788 13
285.1024 5404 91
285.1303 440 7
287.0804 628 10
287.1149 592 10
292.0983 440 7
294.0788 1628 27
294.1015 900 15
296.0875 1112 18
296.1163 808 13
298.0759 572 9
298.1104 4084 69
298.1335 2704 45
299.1168 2812 47
300.0871 436 7
300.1189 1172 19
301.0973 384 6
301.1246 700 11
302.1035 1200 20
302.1323 300 5
303.1099 356 6
307.1089 572 9
308.0913 360 6
308.1166 936 15
309.1283 856 14
310.1093 20240 342
311.11 4432 75
312.1136 1264 21
313.0967 2180 36
313.1338 5524 93
314.1336 1648 27
315.1139 588 9
315.1406 344 5
316.145 1700 28
317.1502 460 7
322.1338 396 6
323.1167 668 11
323.1419 416 7
324.1181 1208 20
325.1258 1572 26
326.1214 10876 184
327.1088 1440 24
328.1088 2100 35
329.1136 1044 17
330.1229 1052 17
330.1636 700 11
331.162 320 5
336.1164 372 6
339.1398 1448 24
341.1277 15700 265
342.1285 3536 59
343.1267 2636 44
344.1334 468 7
350.1339 512 8
351.1397 484 8
352.112 568 9
354.1638 1024 17
356.1423 328 5
357.14 832 14
358.1578 35812 606
359.1552 6144 103
360.16 688 11
367.1343 2464 41
368.1324 1164 19
369.1498 304 5
382.1583 6352 107
383.1622 1700 28
400.1685 59032 999
401.1718 11828 200
//
