MassBank Record: AU117207

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Colchicine; LC-ESI-QTOF; MS2; HILIC; CE: 10 eV; R=35000; [M+H]+
Mass Spectrum
Chemical Structure
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ACCESSION: AU117207
RECORD_TITLE: Colchicine; LC-ESI-QTOF; MS2; HILIC; CE: 10 eV; R=35000; [M+H]+
DATE: 2016.02.25
AUTHORS: Nikiforos Alygizakis, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2016 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 1172

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$LINK: CHEBI 27882 CH$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 10 eV AC$MASS_SPECTROMETRY: RESOLUTION 35000 AC$CHROMATOGRAPHY: COLUMN_NAME ACQUITY UPLC BEH Amide 1.7 um 2.1x100mm, Waters AC$CHROMATOGRAPHY: FLOW_GRADIENT 0/100 at 0-2 min, 95/5 at 12 min, 95/5 at 17 min, 0/100 at 17.1, 0/100 at 17.1-25 min AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min AC$CHROMATOGRAPHY: RETENTION_TIME 2.017 min AC$CHROMATOGRAPHY: SOLVENT A Water with 0.01% formic acid and 1mM ammonium formate AC$CHROMATOGRAPHY: SOLVENT B Acetonitrile:Water with 0.01% formic acid and 1mM ammonium formate
MS$FOCUSED_ION: BASE_PEAK 400.1766 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: WHOLE RMassBank 1.99.10
PK$SPLASH: splash10-0udi-0000900000-b0e5b8e5cc3186cb2c7e PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 400.1774 C22H26NO6+ 1 400.1755 4.83 401.1799 C21[13]CH26NO6+ 1 401.1794 1.28 402.1822 C20[13]C2H26NO6+ 1 402.1827 -1.23 PK$NUM_PEAK: 3 PK$PEAK: m/z int. rel.int. 400.1774 2501024 999 401.1799 849460 339 402.1822 83192 33 //