MassBank Record: FIO00427



 Colchicine; LC-ESI-QTOF; MS2; [M+H]+; CE: 30eV 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: 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
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_METHOD 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$CHROMATOGRAPHY: SOLVENT 0.1% formic acid in water (A) and methanol (B)
MS$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 //