ACCESSION: MSBNK-Washington_State_Univ-BML00535
RECORD_TITLE: Colchicine; LC-ESI-QTOF; MS2; CE 20 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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 ev
AC$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$FOCUSED_ION: BASE_PEAK 400
MS$FOCUSED_ION: PRECURSOR_M/Z 400.1755
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-0udi-0049400000-2a76bd81d41e1bc5925c
PK$NUM_PEAK: 108
PK$PEAK: m/z int. rel.int.
  138.0489 23 8
  160.05 26 9
  181.0589 25 8
  190.0805 21 7
  203.0963 24 8
  206.0746 23 8
  219.0932 22 7
  219.112 36 12
  222.1042 38 13
  226.0977 32 11
  234.1063 37 12
  235.0716 29 10
  239.0994 24 8
  242.0887 36 12
  247.122 27 9
  250.0952 59 20
  251.0736 26 9
  251.1095 34 11
  262.0502 26 9
  263.1152 23 8
  265.0937 82 27
  266.094 73 24
  266.1149 74 25
  267.0903 51 17
  267.1034 42 14
  268.106 53 18
  270.0827 36 12
  271.0985 26 9
  273.1194 21 7
  277.1156 41 14
  278.0959 82 27
  279.0627 28 9
  279.1003 48 16
  280.0825 29 10
  281.1157 138 46
  282.1233 384 129
  282.1625 25 8
  283.0923 30 10
  283.1131 28 9
  283.1312 47 16
  284.1064 49 16
  284.1267 38 13
  285.1112 130 44
  285.1396 38 13
  286.1112 25 8
  287.0801 58 19
  292.0964 78 26
  292.1209 36 12
  294.0873 61 20
  294.1056 20 7
  295.0798 32 11
  295.1048 132 44
  295.1293 29 10
  296.0928 50 17
  297.123 33 11
  298.1371 182 61
  299.1237 49 16
  300.0683 23 8
  300.1 26 9
  300.1182 29 10
  302.1104 63 21
  302.1399 22 7
  308.1145 112 38
  308.1622 27 9
  309.1091 206 69
  310.1177 566 190
  310.1644 39 13
  310.1759 23 8
  311.0996 127 43
  311.1241 42 14
  312.1397 35 12
  313.1036 85 28
  313.1244 67 22
  313.1386 112 38
  315.1266 21 7
  315.1387 45 15
  316.1459 143 48
  323.1512 31 10
  324.1062 22 7
  325.131 94 32
  326.119 127 43
  326.1367 408 137
  326.1689 42 14
  327.129 26 9
  328.1145 23 8
  329.1343 56 19
  330.1354 47 16
  330.1563 51 17
  339.1434 56 19
  340.149 232 78
  341.138 548 184
  341.19 31 10
  342.135 51 17
  343.1389 105 35
  350.1276 46 15
  350.1558 24 8
  352.1144 60 20
  354.1778 22 7
  357.1468 26 9
  358.163 1035 347
  358.2223 51 17
  358.2566 32 11
  367.1364 96 32
  368.1486 111 37
  382.1608 410 137
  382.207 29 10
  385.1331 26 9
  400.1724 2980 999
//