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
//