ACCESSION: MSBNK-Athens_Univ-AU117105
RECORD_TITLE: Colchicine; LC-ESI-QTOF; MS2; CE: 50 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 50 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 400.1628
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: splash10-0gb9-0191000000-98faefcf0de3a4405675
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
133.0482 C5H9O4+ 1 133.0495 -9.77
137.0542 C3H9N2O4+ 2 137.0557 -11.07
145.0595 C2H11NO6+ 2 145.0581 9.55
147.0321 C8H5NO2+ 1 147.0315 4.08
148.0453 C4H8N2O4+ 2 148.0479 -17.57
150.0485 C12H6+ 2 150.0464 14.28
151.064 C8H9NO2+ 1 151.0628 7.94
152.0593 C12H8+ 2 152.0621 -17.83
153.0633 C4H11NO5+ 2 153.0632 1.04
160.0706 C7H12O4+ 2 160.073 -14.99
161.0488 C9H7NO2+ 1 161.0471 10.56
165.0657 C5H11NO5+ 2 165.0632 15.45
166.069 C5H12NO5+ 3 166.071 -12.07
167.0604 C8H9NO3+ 1 167.0577 16.16
167.0785 C5H13NO5+ 2 167.0788 -1.9
169.0576 C4H11NO6+ 2 169.0581 -2.62
173.0575 C11H9O2+ 2 173.0597 -12.71
174.056 C10H8NO2+ 1 174.055 5.75
175.0558 C14H7+ 2 175.0542 8.84
176.0675 C10H10NO2+ 3 176.0706 -17.61
177.0524 C10H9O3+ 2 177.0546 -12.43
177.0629 C6H11NO5+ 3 177.0632 -1.63
178.072 C6H12NO5+ 3 178.071 5.83
179.0611 C9H9NO3+ 1 179.0577 18.99
179.0782 C6H13NO5+ 2 179.0788 -3.71
181.0577 C5H11NO6+ 3 181.0581 -1.97
181.0758 C9H11NO3+ 2 181.0733 13.81
182.0639 C5H12NO6+ 3 182.0659 -11.27
183.0737 C5H13NO6+ 3 183.0737 -0.17
188.0642 C15H8+ 3 188.0621 11.21
189.065 C7H11NO5+ 2 189.0632 9.82
190.0792 C15H10+ 3 190.0777 7.78
191.0601 C10H9NO3+ 2 191.0577 12.56
191.0789 C7H13NO5+ 3 191.0788 0.61
192.0571 C14H8O+ 3 192.057 0.77
192.0752 C11H12O3+ 2 192.0781 -15.1
193.058 C6H11NO6+ 3 193.0581 -0.28
194.0653 C6H12NO6+ 3 194.0659 -3.38
194.0912 C11H14O3+ 2 194.0937 -12.88
195.0728 C6H13NO6+ 4 195.0737 -4.96
196.0808 C6H14NO6+ 4 196.0816 -3.85
197.0501 C12H7NO2+ 2 197.0471 15.22
197.0875 C6H15NO6+ 3 197.0894 -9.34
198.0581 C12H8NO2+ 2 198.055 15.65
199.0659 C12H9NO2+ 3 199.0628 15.57
203.0863 C16H11+ 4 203.0855 3.97
204.0607 C8H12O6+ 3 204.0628 -10.53
204.0688 C11H10NO3+ 2 204.0655 16.09
204.0816 C15H10N+ 3 204.0808 3.91
205.059 C7H11NO6+ 3 205.0581 4.26
205.0761 C11H11NO3+ 2 205.0733 13.49
206.0691 C15H10O+ 3 206.0726 -16.98
207.0726 C7H13NO6+ 4 207.0737 -5.54
207.0916 C11H13NO3+ 3 207.089 12.56
208.0791 C7H14NO6+ 3 208.0816 -11.67
209.0504 C13H7NO2+ 3 209.0471 15.79
209.0878 C7H15NO6+ 4 209.0894 -7.38
209.1086 C11H15NO3+ 2 209.1046 19.13
210.0591 C13H8NO2+ 3 210.055 19.89
211.0656 C13H9NO2+ 3 211.0628 13.27
211.1025 C7H17NO6+ 3 211.105 -12.19
212.0745 C13H10NO2+ 3 212.0706 18.39
213.0815 C13H11NO2+ 3 213.0784 14.55
216.0681 C12H10NO3+ 2 216.0655 12.02
217.0602 C8H11NO6+ 3 217.0581 9.58
218.0703 C16H10O+ 3 218.0726 -10.74
219.0729 C8H13NO6+ 4 219.0737 -4.04
220.0495 C15H8O2+ 2 220.0519 -10.91
220.0809 C8H14NO6+ 4 220.0816 -3.22
221.0568 C15H9O2+ 2 221.0597 -13.12
221.088 C8H15NO6+ 4 221.0894 -6.3
222.0582 C14H8NO2+ 2 222.055 14.67
222.0848 C12H14O4+ 3 222.0887 -17.56
223.0668 C14H9NO2+ 3 223.0628 17.88
224.0747 C14H10NO2+ 3 224.0706 18.07
224.1010 C12H16O4+ 3 224.1043 -14.73
225.0457 C13H7NO3+ 3 225.042 16.44
225.081 C14H11NO2+ 2 225.0784 11.32
226.054 C13H8NO3+ 3 226.0499 18.14
226.088 C14H12NO2+ 2 226.0863 7.9
227.0614 C13H9NO3+ 3 227.0577 16.32
227.0966 C14H13NO2+ 2 227.0941 11.04
228.0655 C13H10NO3+ 3 228.0655 -0.03
228.0929 C18H12+ 4 228.0934 -2.18
229.0768 C13H11NO3+ 3 229.0733 15.28
232.0695 C13H12O4+ 3 232.073 -15.08
233.0515 C15H7NO2+ 3 233.0471 18.68
234.0589 C15H8NO2+ 3 234.055 16.66
234.0852 C13H14O4+ 3 234.0887 -14.71
234.1031 C17H14O+ 4 234.1039 -3.36
235.0669 C15H9NO2+ 3 235.0628 17.6
235.0928 C13H15O4+ 3 235.0965 -15.78
236.0389 C14H6NO3+ 3 236.0342 19.9
236.0737 C15H10NO2+ 2 236.0706 13.01
236.1013 C13H16O4+ 3 236.1043 -12.71
237.0504 C15H9O3+ 3 237.0546 -17.72
237.083 C15H11NO2+ 3 237.0784 19.15
237.1081 C13H17O4+ 3 237.1121 -17.14
238.0527 C14H8NO3+ 2 238.0499 11.78
238.0877 C15H12NO2+ 2 238.0863 5.89
239.0616 C14H9NO3+ 3 239.0577 16.33
239.0984 C15H13NO2+ 3 239.0941 17.99
240.0694 C14H10NO3+ 3 240.0655 16.07
240.0995 C12H16O5+ 3 240.0992 1.09
241.0774 C14H11NO3+ 3 241.0733 16.91
242.085 C14H12NO3+ 3 242.0812 15.99
243.056 C13H9NO4+ 2 243.0526 13.78
243.0904 C14H13NO3+ 2 243.089 5.74
244.0626 C13H10NO4+ 1 244.0604 8.92
247.0665 C16H9NO2+ 3 247.0628 14.88
248.074 C16H10NO2+ 3 248.0706 13.58
249.0454 C15H7NO3+ 3 249.042 13.6
249.082 C16H11NO2+ 3 249.0784 14.53
250.0523 C15H8NO3+ 2 250.0499 9.58
250.0862 C16H12NO2+ 2 250.0863 -0.41
251.0621 C15H9NO3+ 3 251.0577 17.41
251.0978 C16H13NO2+ 3 251.0941 14.86
252.069 C15H10NO3+ 3 252.0655 13.97
252.0957 C20H12+ 4 252.0934 9.23
253.0407 C14H7NO4+ 2 253.037 14.9
253.0747 C15H11NO3+ 3 253.0733 5.47
253.1024 C20H13+ 4 253.1012 4.94
254.0468 C14H8NO4+ 1 254.0448 7.87
254.0798 C15H12NO3+ 3 254.0812 -5.24
254.1053 C12H16NO5+ 4 254.1023 11.85
255.0567 C14H9NO4+ 2 255.0526 15.87
255.0931 C15H13NO3+ 3 255.089 16.05
256.0614 C14H10NO4+ 2 256.0604 3.92
256.0945 C12H16O6+ 3 256.0941 1.36
257.0713 C14H11NO4+ 2 257.0683 11.92
257.1055 C12H17O6+ 3 257.102 13.61
258.1042 C19H14O+ 4 258.1039 0.99
259.0875 C14H13NO4+ 2 259.0839 13.76
262.0766 C21H10+ 4 262.0777 -4.09
263.0595 C16H9NO3+ 3 263.0577 6.98
263.0845 C21H11+ 4 263.0855 -4.02
264.0666 C16H10NO3+ 3 264.0655 4.13
264.0935 C21H12+ 4 264.0934 0.65
265.0385 C15H7NO4+ 2 265.037 5.67
265.0764 C16H11NO3+ 3 265.0733 11.62
266.0823 C16H12NO3+ 3 266.0812 4.07
266.1101 C21H14+ 4 266.109 3.97
267.092 C16H13NO3+ 3 267.089 11.24
268.064 C15H10NO4+ 2 268.0604 13.26
268.0919 C15[13]CH13NO3+ 1 268.0929 -3.85
269.071 C15H11NO4+ 2 269.0683 10.16
269.0976 C20H13O+ 4 269.0961 5.71
270.078 C15H12NO4+ 3 270.0761 7.1
270.1073 C13H18O6+ 4 270.1098 -9.37
271.0862 C15H13NO4+ 3 271.0839 8.28
272.0612 C22H8+ 4 272.0621 -2.99
272.0884 C15H14NO4+ 2 272.0917 -12.33
272.1194 C20H16O+ 4 272.1196 -0.48
276.0689 C17H10NO3+ 3 276.0655 12.25
276.0919 C22H12+ 4 276.0934 -5.22
277.0761 C17H11NO3+ 3 277.0733 10.1
277.1001 C22H13+ 4 277.1012 -3.96
278.0801 C17H12NO3+ 3 278.0812 -3.73
278.1077 C22H14+ 4 278.109 -4.64
279.0557 C16H9NO4+ 2 279.0526 10.92
279.0895 C17H13NO3+ 3 279.089 1.66
280.0621 C16H10NO4+ 3 280.0604 5.86
280.0874 C21H12O+ 4 280.0883 -2.97
281.0721 C16H11NO4+ 2 281.0683 13.58
281.1053 C17H15NO3+ 3 281.1046 2.24
282.074 C16H12NO4+ 2 282.0761 -7.39
282.1121 C17H16NO3+ 3 282.1125 -1.3
283.0867 C16H13NO4+ 2 283.0839 9.99
283.113 C21H15O+ 4 283.1117 4.55
284.0903 C15[13]CH13NO4+ 1 284.0878 8.92
285.0686 C15H11NO5+ 4 285.0632 18.9
285.1017 C16H15NO4+ 3 285.0996 7.38
286.0999 C20H14O2+ 2 286.0988 3.86
287.0824 C15H13NO5+ 3 287.0788 12.49
287.1113 C16H17NO4+ 2 287.1152 -13.73
288.0861 C15H14NO5+ 3 288.0866 -1.79
292.0895 C22H12O+ 4 292.0883 4.17
293.071 C17H11NO4+ 3 293.0683 9.48
293.0931 C22H13O+ 5 293.0961 -10.11
294.0769 C17H12NO4+ 2 294.0761 2.75
294.1013 C22H14O+ 5 294.1039 -9.06
296.0842 C20[13]CH11O2+ 1 296.0793 16.55
297.0625 C16H11NO5+ 2 297.0632 -2.25
297.1004 C17H15NO4+ 3 297.0996 2.92
297.125 C22H17O+ 5 297.1274 -8.18
298.0731 C16H12NO5+ 3 298.071 7.15
298.1075 C17H16NO4+ 2 298.1074 0.34
298.1334 C22H18O+ 5 298.1352 -6.18
299.0809 C16H13NO5+ 3 299.0788 6.89
299.1086 C21H15O2+ 2 299.1067 6.44
300.0822 C20H12O3+ 2 300.0781 13.52
300.113 C21H16O2+ 3 300.1145 -4.9
301.1184 C20[13]CH16O2+ 1 301.1184 -0.02
302.108 C17H18O5+ 3 302.1149 -22.6
302.1221 C20H16NO2+ 3 302.1176 14.92
306.101 C15H16NO6+ 4 306.0972 12.28
308.0848 C22H12O2+ 2 308.0832 5.33
308.1188 C15H18NO6+ 4 308.1129 19.26
309.1006 C18H15NO4+ 3 309.0996 3.24
310.0729 C17H12NO5+ 3 310.071 6.09
310.1019 C22H14O2+ 2 310.0988 9.95
311.0853 C18H15O5+ 3 311.0914 -19.61
312.0837 C16[13]CH13NO5+ 1 312.0827 3.25
313.0891 C21H13O3+ 2 313.0859 10.08
313.1177 C22H17O2+ 3 313.1223 -14.69
314.0918 C21H14O3+ 3 314.0937 -6.3
314.1295 C22H18O2+ 3 314.1301 -1.85
315.0939 C20H13NO3+ 3 315.089 15.71
320.0862 C19H14NO4+ 2 320.0917 -17.18
321.0947 C19H15NO4+ 1 321.0996 -15.26
322.0913 C22H12NO2+ 2 322.0863 215.52
323.1094 C19H17NO4+ 2 323.1152 -17.95
324.1172 C19H18NO4+ 2 324.123 -17.89
325.1012 C19H17O5+ 3 325.1071 -18.15
327.1077 C18H17NO5+ 2 327.1101 -7.47
327.1305 C22H17NO2+ 3 327.1254 15.59
328.1095 C22H16O3+ 3 328.1094 0.3
329.1126 C22H17O3+ 4 329.1172 -13.96
338.1341 C20H20NO4+ 1 338.1387 -13.6
339.1405 C20H21NO4+ 2 339.1465 -17.69
340.1357 C20H20O5+ 1 340.1305 15.29
342.1188 C22H16NO3+ 3 342.1125 18.42
343.1251 C22H17NO3+ 3 343.1203 13.99
PK$NUM_PEAK: 223
PK$PEAK: m/z int. rel.int.
133.0482 960 57
137.0542 1204 72
145.0595 364 21
147.0321 340 20
148.0453 484 29
150.0485 732 44
151.064 340 20
152.0593 728 43
153.0633 332 19
160.0706 400 24
161.0488 384 23
165.0657 684 41
166.069 340 20
167.0604 368 22
167.0785 364 21
169.0576 360 21
173.0575 396 23
174.056 324 19
175.0558 368 22
176.0675 932 56
177.0524 624 37
177.0629 428 25
178.072 672 40
179.0611 656 39
179.0782 652 39
181.0577 844 50
181.0758 1644 98
182.0639 676 40
183.0737 488 29
188.0642 512 30
189.065 424 25
190.0792 884 53
191.0601 764 45
191.0789 352 21
192.0571 596 35
192.0752 320 19
193.058 556 33
194.0653 768 46
194.0912 368 22
195.0728 1364 82
196.0808 824 49
197.0501 720 43
197.0875 660 39
198.0581 556 33
199.0659 636 38
203.0863 532 32
204.0607 700 42
204.0688 640 38
204.0816 380 22
205.059 1048 63
205.0761 348 20
206.0691 744 44
207.0726 1804 108
207.0916 852 51
208.0791 968 58
209.0504 700 42
209.0878 1136 68
209.1086 324 19
210.0591 880 52
211.0656 1612 97
211.1025 436 26
212.0745 1348 81
213.0815 844 50
216.0681 336 20
217.0602 404 24
218.0703 752 45
219.0729 940 56
220.0495 340 20
220.0809 752 45
221.0568 680 40
221.088 768 46
222.0582 760 45
222.0848 796 47
223.0668 3180 191
224.0747 3588 215
224.101 460 27
225.0457 432 26
225.081 1564 94
226.054 664 39
226.088 1156 69
227.0614 2872 172
227.0966 744 44
228.0655 884 53
228.0929 300 18
229.0768 352 21
232.0695 332 19
233.0515 656 39
234.0589 820 49
234.0852 400 24
234.1031 452 27
235.0669 3460 208
235.0928 332 19
236.0389 320 19
236.0737 2012 121
236.1013 668 40
237.0504 760 45
237.083 3024 182
237.1081 432 26
238.0527 488 29
238.0877 1512 91
239.0616 1044 62
239.0984 4032 242
240.0694 2592 156
240.0995 1216 73
241.0774 3600 216
242.085 1796 108
243.056 904 54
243.0904 784 47
244.0626 360 21
247.0665 796 47
248.074 1232 74
249.0454 396 23
249.082 1212 72
250.0523 832 50
250.0862 2016 121
251.0621 5288 318
251.0978 2340 140
252.069 4988 300
252.0957 1724 103
253.0407 836 50
253.0747 2300 138
253.1024 648 39
254.0468 464 27
254.0798 1620 97
254.1053 412 24
255.0567 2564 154
255.0931 2960 178
256.0614 1288 77
256.0945 1256 75
257.0713 584 35
257.1055 336 20
258.1042 344 20
259.0875 404 24
262.0766 460 27
263.0595 2052 123
263.0845 604 36
264.0666 1624 97
264.0935 1188 71
265.0385 492 29
265.0764 3292 198
266.0823 2556 153
266.1101 784 47
267.092 16596 999
268.064 2200 132
268.0919 3980 239
269.071 2404 144
269.0976 1272 76
270.078 2124 127
270.1073 776 46
271.0862 1456 87
272.0612 320 19
272.0884 632 38
272.1194 764 45
276.0689 400 24
276.0919 420 25
277.0761 732 44
277.1001 448 26
278.0801 1784 107
278.1077 444 26
279.0557 2796 168
279.0895 1768 106
280.0621 2088 125
280.0874 2120 127
281.0721 1168 70
281.1053 1436 86
282.074 968 58
282.1121 3352 201
283.0867 6860 412
283.113 1184 71
284.0903 1776 106
285.0686 764 45
285.1017 1924 115
286.0999 1628 97
287.0824 2124 127
287.1113 360 21
288.0861 488 29
292.0895 1060 63
293.071 1488 89
293.0931 1232 74
294.0769 1112 66
294.1013 2044 123
296.0842 3536 212
297.0625 420 25
297.1004 1920 115
297.125 440 26
298.0731 396 23
298.1075 1404 84
298.1334 712 42
299.0809 576 34
299.1086 1004 60
300.0822 680 40
300.113 4204 253
301.1184 1696 102
302.108 380 22
302.1221 364 21
306.101 532 32
308.0848 608 36
308.1188 792 47
309.1006 1768 106
310.0729 364 21
310.1019 2980 179
311.0853 5964 359
312.0837 1120 67
313.0891 488 29
313.1177 392 23
314.0918 992 59
314.1295 848 51
315.0939 628 37
320.0862 336 20
321.0947 424 25
322.0913 372 22
323.1094 376 22
324.1172 2192 131
325.1012 784 47
327.1077 444 26
327.1305 316 19
328.1095 1952 117
329.1126 652 39
338.1341 312 18
339.1405 400 24
340.1357 408 24
342.1188 1152 69
343.1251 540 32
//
