ACCESSION: MSBNK-Fiocruz-FIO00427
RECORD_TITLE: Colchicine; LC-ESI-QTOF; MS2; [M+H]+; CE: 30eV
DATE: 2016.01.19 (Created 2013.03.13)
AUTHORS: Markus Kohlhoff, Natural Product Chemistry Lab (CPqRR/FIOCRUZ, Brazil)
LICENSE: CC BY-NC
COPYRIGHT: (c) Research Center Rene Rachou (FIOCRUZ, Brazil)
COMMENT: [Raw Data] CB194_Colchicine_pos_30eV_CB000068.txt

CH$NAME: Colchicine
CH$COMPOUND_CLASS: Natural Product; Alkaloid
CH$FORMULA: C₂₂H₂₅NO₆
CH$EXACT_MASS: 399.16819
CH$SMILES: COC(=C3)C(=O)C=C(C(NC(C)=O)2)C(=C3)c(c(CC2)1)c(OC)c(OC)c(OC)c1
CH$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$LINK: CAS 64-86-8
CH$LINK: CHEBI 27882
CH$LINK: KEGG C07592
CH$LINK: KNAPSACK C00002327
CH$LINK: NIKKAJI J9.267C
CH$LINK: PUBCHEM 9794
CH$LINK: INCHIKEY IAKHMKGGTNLKSZ-INIZCTEOSA-N
CH$LINK: COMPTOX DTXSID5024845

AC$INSTRUMENT: maXis (Bruker Daltonics)
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: CAPILLARY_VOLTAGE 4500 V
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 eV
AC$MASS_SPECTROMETRY: COLLISION_GAS Nitrogen
AC$MASS_SPECTROMETRY: DESOLVATION_GAS_FLOW 8 l/min
AC$MASS_SPECTROMETRY: DESOLVATION_TEMPERATURE 200 C
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: NEBULIZER 2.0 bar
AC$CHROMATOGRAPHY: COLUMN_NAME Waters Atlantis C18 3um 2.1x150mm
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE RT
AC$CHROMATOGRAPHY: FLOW_GRADIENT 1-100%B in 10min
AC$CHROMATOGRAPHY: FLOW_RATE 200ul/min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 400.175900
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-0zfr-0029400000-dc08a845d6fb327eec56
PK$NUM_PEAK: 59
PK$PEAK: m/z int. rel.int.
  181.085900 1613.000000 21
  234.112400 3244.000000 43
  266.093500 902.000000 12
  267.101300 2076.000000 27
  268.107300 1041.000000 14
  277.085800 1225.000000 16
  278.093000 2771.000000 37
  279.099400 1233.000000 16
  281.117100 4050.000000 53
  282.124800 15857.000000 209
  283.128500 2993.000000 39
  284.103600 1370.000000 18
  285.111900 7338.000000 97
  286.116600 1716.000000 23
  294.088700 2002.000000 26
  295.096400 3457.000000 46
  296.097300 928.000000 12
  297.135500 1169.000000 15
  298.119800 6000.000000 79
  299.125400 2465.000000 32
  300.128500 968.000000 13
  301.107100 849.000000 11
  302.114800 1865.000000 25
  308.127800 1341.000000 18
  309.112100 7431.000000 98
  310.119600 23320.000000 307
  311.120700 4702.000000 62
  312.123300 1416.000000 19
  313.143500 8293.000000 109
  314.144100 1612.000000 21
  315.120700 1024.000000 13
  316.154300 2787.000000 37
  323.127300 921.000000 12
  324.123400 1345.000000 18
  325.130500 2134.000000 28
  326.138600 15651.000000 206
  327.143100 3375.000000 44
  328.118700 3009.000000 40
  329.126300 1708.000000 23
  330.133700 1729.000000 23
  339.146400 2085.000000 27
  340.154200 6879.000000 91
  341.138600 21490.000000 283
  342.139300 4385.000000 58
  343.141600 3583.000000 47
  350.138700 882.000000 12
  352.118500 931.000000 12
  354.169900 1436.000000 19
  357.157100 1281.000000 17
  358.165200 45345.000000 597
  359.168300 7853.000000 103
  360.170800 995.000000 13
  367.141500 2950.000000 39
  368.148400 2542.000000 33
  382.165200 9926.000000 131
  383.168100 2091.000000 28
  400.175900 75821.000000 999
  401.179200 15896.000000 209
  402.181700 2571.000000 34
//