MassBank Record: AU117102

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Colchicine; LC-ESI-QTOF; MS2; CE: 20 eV; R=35000; [M+H]+
Mass Spectrum
Chemical Structure
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ACCESSION: AU117102
RECORD_TITLE: Colchicine; LC-ESI-QTOF; MS2; CE: 20 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 20 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$CHROMATOGRAPHY: RETENTION_TIME 6.3 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.01% formic acid and 5mM ammonium formate AC$CHROMATOGRAPHY: SOLVENT B 90:10 methanol:water with 0.01% formic acid and 5mM ammonium formate
MS$FOCUSED_ION: BASE_PEAK 400.1633 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: splash10-0udi-0000900000-ee788de69060d6780dfa PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 310.1112 C18H16NO4+ 3 310.1074 12.45 313.1338 C18H19NO4+ 4 313.1309 9.24 326.1328 C19H20NO4+ 2 326.1387 -18.09 358.1585 C20H24NO5+ 2 358.1649 -17.87 359.1626 C19[13]CH24NO5+ 1 359.1688 -17.26 382.1577 C22H24NO5+ 2 382.1649 -18.84 400.1679 C22H26NO6+ 1 400.1755 -18.99 401.1714 C21[13]CH26NO6+ 1 401.1794 -19.94 PK$NUM_PEAK: 8 PK$PEAK: m/z int. rel.int. 310.1112 3048 9 313.1338 1724 5 326.1328 2632 8 358.1585 11152 34 359.1626 1880 5 382.1577 3780 11 400.1679 325516 999 401.1714 72840 223 //