ACCESSION: MSBNK-Athens_Univ-AU117209
RECORD_TITLE: Colchicine; LC-ESI-QTOF; MS2; HILIC; CE: 30 eV; R=35000; [M+H]+
DATE: 2016.02.25
AUTHORS: Nikiforos Alygizakis, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2016 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 1172
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$LINK: CHEBI
27882
CH$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 ACQUITY UPLC BEH Amide 1.7 um 2.1x100mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 0/100 at 0-2 min, 95/5 at 12 min, 95/5 at 17 min, 0/100 at 17.1, 0/100 at 25 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 2.017 min
AC$CHROMATOGRAPHY: SOLVENT A Water with 0.01% formic acid and 1mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B Acetonitrile:Water 95:5 with 0.01% formic acid and 1mM ammonium formate
MS$FOCUSED_ION: BASE_PEAK 400.1765
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: WHOLE RMassBank 1.99.10
PK$SPLASH: splash10-0udi-0049300000-b031702c96c5220c780a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
137.0594 C8H9O2+ 1 137.0597 -2.56
152.0697 C8H10NO2+ 2 152.0706 -6.22
181.0853 C10H13O3+ 2 181.0859 -3.39
203.0935 C12H13NO2+ 2 203.0941 -2.64
205.085 C12H13O3+ 2 205.0859 -4.31
207.1014 C12H15O3+ 2 207.1016 -0.95
219.0903 C12H13NO3+ 2 219.089 5.86
219.0983 C13H15O3+ 1 219.1016 -14.94
220.0969 C12H14NO3+ 2 220.0968 0.22
222.1115 C12H16NO3+ 2 222.1125 -4.5
234.1122 C13H16NO3+ 2 234.1125 -1.1
235.1162 C12[13]CH16NO3+ 1 235.1164 -0.79
239.1062 C16H15O2+ 1 239.1067 -1.91
242.0936 C15H14O3+ 2 242.0937 -0.45
245.1046 C14H15NO3+ 2 245.1046 0
249.0914 C17H13O2+ 1 249.091 1.7
250.0978 C17H14O2+ 1 250.0988 -4.03
251.1058 C17H15O2+ 1 251.1067 -3.48
252.1123 C17H16O2+ 1 252.1145 -8.72
253.084 C16H13O3+ 2 253.0859 -7.56
253.1207 C17H17O2+ 1 253.1223 -6.36
254.0917 C16H14O3+ 2 254.0937 -7.92
255.1004 C16H15O3+ 2 255.1016 -4.66
256.1071 C16H16O3+ 2 256.1094 -8.87
257.1166 C16H17O3+ 2 257.1172 -2.51
265.0845 C17H13O3+ 2 265.0859 -5.3
266.0923 C17H14O3+ 2 266.0937 -5.61
266.1157 C14H18O5+ 2 266.1149 3.05
267.1011 C17H15O3+ 2 267.1016 -1.71
268.1074 C17H16O3+ 2 268.1094 -7.36
269.0806 C16H13O4+ 2 269.0808 -0.7
269.1147 C16[13]CH16O3+ 1 269.1133 5.24
270.0875 C16H14O4+ 2 270.0887 -4.45
270.1243 C17H18O3+ 2 270.125 -2.81
271.0953 C16H15O4+ 2 271.0965 -4.35
272.1012 C16H16O4+ 2 272.1043 -11.43
273.111 C16H17O4+ 2 273.1121 -4.14
277.0855 C18H13O3+ 2 277.0859 -1.35
278.0929 C18H14O3+ 2 278.0937 -2.94
279.0648 C17H11O4+ 2 279.0652 -1.48
279.0993 C18H15O3+ 2 279.1016 -8.05
280.1048 C18H16O3+ 1 280.1094 -16.47
281.1171 C18H17O3+ 2 281.1172 -0.42
282.1247 C18H18O3+ 2 282.125 -1.27
283.0962 C17H15O4+ 2 283.0965 -0.95
283.1282 C17[13]CH18O3+ 1 283.1289 -2.66
284.1029 C17H16O4+ 2 284.1043 -4.84
284.1295 C17H18NO3+ 2 284.1281 4.89
285.1118 C17H17O4+ 2 285.1121 -1.29
286.1161 C17H18O4+ 2 286.12 -13.48
287.0911 C16H15O5+ 2 287.0914 -1.07
287.1226 C16[13]CH18O4+ 1 287.1239 -4.27
292.1065 C19H16O3+ 2 292.1094 -9.99
293.0805 C18H13O4+ 2 293.0808 -1.25
293.1048 C18H15NO3+ 2 293.1046 0.53
294.0883 C18H14O4+ 2 294.0887 -1.34
294.1117 C18H16NO3+ 2 294.1125 -2.74
295.0959 C18H15O4+ 2 295.0965 -2.05
295.1188 C15H19O6+ 3 295.1176 4
296.0967 C17[13]CH15O4+ 1 296.1004 -12.45
296.1249 C15H20O6+ 3 296.1254 -1.92
297.1101 C18H17O4+ 2 297.1121 -6.8
297.1348 C18H19NO3+ 3 297.1359 -3.79
298.0833 C17H14O5+ 2 298.0836 -1.04
298.1194 C18H18O4+ 2 298.12 -1.72
298.1431 C18H20NO3+ 2 298.1438 -2.35
299.0897 C17H15O5+ 2 299.0914 -5.74
299.1251 C18H19O4+ 2 299.1278 -9
300.0985 C17H16O5+ 2 300.0992 -2.45
300.1283 C17H18NO4+ 2 300.123 17.54
301.1071 C17H17O5+ 2 301.1071 0.05
301.1324 C17H19NO4+ 1 301.1309 5.08
302.1142 C17H18O5+ 2 302.1149 -2.07
303.1187 C16[13]CH18O5+ 1 303.1188 -0.29
307.1193 C19H17NO3+ 2 307.1203 -3.38
308.1038 C19H16O4+ 2 308.1043 -1.58
308.127 C19H18NO3+ 2 308.1281 -3.6
309.1122 C19H17O4+ 2 309.1121 0.15
310.1197 C19H18O4+ 2 310.12 -0.97
311.0912 C18H15O5+ 2 311.0914 -0.5
311.1214 C18H17NO4+ 2 311.1152 20.02
312.0955 C17[13]CH15O5+ 1 312.0953 0.68
312.1236 C17[13]CH17NO4+ 1 312.1191 14.48
313.1068 C18H17O5+ 2 313.1071 -0.73
313.1438 C19H21O4+ 2 313.1434 1.03
314.1102 C17[13]CH17O5+ 1 314.111 -2.48
314.1448 C18H20NO4+ 2 314.1387 19.38
315.1212 C18H19O5+ 2 315.1227 -4.76
315.1471 C17[13]CH20NO4+ 1 315.1426 14.22
316.1541 C18H22NO4+ 1 316.1543 -0.65
317.1563 C17[13]CH22NO4+ 1 317.1582 -6.25
323.1265 C20H19O4+ 1 323.1278 -4.02
323.1506 C20H21NO3+ 2 323.1516 -2.99
324.1232 C19H18NO4+ 1 324.123 0.43
325.109 C22H15NO2+ 2 325.1097 -2.31
325.13 C19H19NO4+ 1 325.1309 -2.76
326.1146 C19H18O5+ 2 326.1149 -0.7
326.1383 C19H20NO4+ 1 326.1387 -1.1
327.1192 C18[13]CH18O5+ 1 327.1188 1.18
327.1428 C19H21NO4+ 1 327.1465 -11.31
328.1187 C18H18NO5+ 1 328.1179 2.28
328.1462 C18[13]CH21NO4+ 1 328.1504 -12.79
329.1284 C18H19NO5+ 1 329.1258 7.89
330.1338 C18H20NO5+ 1 330.1336 0.52
330.1699 C19H24NO4+ 1 330.17 -0.21
336.124 C20H18NO4+ 1 336.123 2.77
338.1384 C20H20NO4+ 1 338.1387 -0.91
339.1461 C20H21NO4+ 1 339.1465 -1.21
340.1544 C20H22NO4+ 1 340.1543 0.12
341.1387 C20H21O5+ 1 341.1384 1.17
342.1393 C19[13]CH21O5+ 1 342.1423 -8.63
343.1412 C19H21NO5+ 1 343.1414 -0.57
344.1445 C18[13]CH21NO5+ 1 344.1453 -2.33
350.138 C21H20NO4+ 1 350.1387 -1.94
351.1464 C21H21NO4+ 1 351.1465 -0.22
352.1182 C20H18NO5+ 1 352.1179 0.64
353.1239 C19[13]CH18NO5+ 1 353.1219 5.73
354.1701 C21H24NO4+ 1 354.17 0.4
357.157 C20H23NO5+ 1 357.1571 -0.17
358.1656 C20H24NO5+ 1 358.1649 1.94
359.1685 C19[13]CH24NO5+ 1 359.1688 -0.85
360.1706 C19[13]CH25NO5+ 1 360.1766 -16.66
367.1411 C21H21NO5+ 1 367.1414 -0.97
368.1485 C21H22NO5+ 1 368.1492 -1.96
369.1518 C20[13]CH22NO5+ 1 369.1532 -3.62
382.165 C22H24NO5+ 1 382.1649 0.16
383.1677 C21[13]CH24NO5+ 1 383.1688 -2.87
400.1765 C22H26NO6+ 1 400.1755 2.59
401.1795 C21[13]CH26NO6+ 1 401.1794 0.27
402.1816 C20[13]C2H26NO6+ 1 402.1827 -2.87
PK$NUM_PEAK: 130
PK$PEAK: m/z int. rel.int.
137.0594 4500 8
152.0697 3056 5
181.0853 10140 18
203.0935 3804 7
205.085 3492 6
207.1014 4916 9
219.0903 2892 5
219.0983 3248 6
220.0969 2920 5
222.1115 2876 5
234.1122 24964 46
235.1162 4116 7
239.1062 4360 8
242.0936 4272 7
245.1046 3052 5
249.0914 4848 9
250.0978 6456 12
251.1058 5400 10
252.1123 5340 9
253.084 2776 5
253.1207 2836 5
254.0917 3180 5
255.1004 4760 8
256.1071 3648 6
257.1166 3744 7
265.0845 4132 7
266.0923 8372 15
266.1157 3476 6
267.1011 20644 38
268.1074 11156 20
269.0806 2752 5
269.1147 3408 6
270.0875 6540 12
270.1243 6752 12
271.0953 3612 6
272.1012 2972 5
273.111 5504 10
277.0855 8880 16
278.0929 24176 45
279.0648 4160 7
279.0993 11864 22
280.1048 5488 10
281.1171 32252 60
282.1247 129924 243
283.0962 15812 29
283.1282 25620 47
284.1029 11160 20
284.1295 5980 11
285.1118 52132 97
286.1161 17020 31
287.0911 4404 8
287.1226 3820 7
292.1065 5440 10
293.0805 2772 5
293.1048 4780 8
294.0883 15860 29
294.1117 11400 21
295.0959 30624 57
295.1188 22128 41
296.0967 9756 18
296.1249 7972 14
297.1101 7056 13
297.1348 8536 15
298.0833 5640 10
298.1194 37704 70
298.1431 27020 50
299.0897 3076 5
299.1251 21416 40
300.0985 3792 7
300.1283 11180 20
301.1071 5604 10
301.1324 5824 10
302.1142 13616 25
303.1187 2844 5
307.1193 3324 6
308.1038 5532 10
308.127 11164 20
309.1122 53720 100
310.1197 195884 366
311.0912 22980 43
311.1214 48232 90
312.0955 5900 11
312.1236 11808 22
313.1068 23812 44
313.1438 57600 107
314.1102 7356 13
314.1448 14904 27
315.1212 6608 12
315.1471 4688 8
316.1541 20444 38
317.1563 4452 8
323.1265 6536 12
323.1506 4416 8
324.1232 12840 24
325.109 3284 6
325.13 16672 31
326.1146 68864 128
326.1383 97024 181
327.1192 17476 32
327.1428 29428 55
328.1187 20960 39
328.1462 3728 6
329.1284 11400 21
330.1338 12968 24
330.1699 7464 13
336.124 2856 5
338.1384 2824 5
339.1461 16548 30
340.1544 50332 94
341.1387 129696 242
342.1393 39420 73
343.1412 25364 47
344.1445 5028 9
350.138 6728 12
351.1464 3976 7
352.1182 8208 15
353.1239 2888 5
354.1701 9568 17
357.157 7672 14
358.1656 314664 588
359.1685 56804 106
360.1706 6776 12
367.1411 20160 37
368.1485 18324 34
369.1518 4440 8
382.165 65524 122
383.1677 17276 32
400.1765 533752 999
401.1795 106804 199
402.1816 13428 25
//
