MassBank Record: KO008887

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Berberine; LC-ESI-IT; MS3; m/z: 336/321; [M+H]+
Mass Spectrum
Chemical Structure
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metabolomics-usi visualisation

ACCESSION: KO008887
RECORD_TITLE: Berberine; LC-ESI-IT; MS3; m/z: 336/321; [M+H]+
DATE: 2011.12.05 (2008.05.12)
AUTHORS: Ojima Y, Kakazu Y, Horai H, Soga T, Institute for Advanced Biosciences, Keio Univ.
LICENSE: CC BY-NC-SA
COMMENT: KEIO_ID B024
COMMENT: [MS2] KO008886

CH$NAME: Berberine CH$NAME: Umbellatine CH$COMPOUND_CLASS: N/A CH$FORMULA: [C20H18NO4]+ CH$EXACT_MASS: 336.12358 CH$SMILES: COc(c5)c(OC)c(c4)c(c5)cc([n+1]34)c(c1)c(CC3)cc(O2)c(OC2)1 CH$IUPAC: InChI=1S/C20H18NO4/c1-22-17-4-3-12-7-16-14-9-19-18(24-11-25-19)8-13(14)5-6-21(16)10-15(12)20(17)23-2/h3-4,7-10H,5-6,11H2,1-2H3/q+1 CH$LINK: CAS 2086-83-1 CH$LINK: CHEBI 16118 CH$LINK: KEGG C00757 CH$LINK: PUBCHEM 4019 CH$LINK: INCHIKEY YBHILYKTIRIUTE-UHFFFAOYSA-N CH$LINK: COMPTOX DTXSID9043857
AC$INSTRUMENT: LC/MSD Trap XCT, Agilent Technologies AC$INSTRUMENT_TYPE: LC-ESI-IT AC$MASS_SPECTROMETRY: MS_TYPE MS3 AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$MASS_SPECTROMETRY: COLLISION_ENERGY 1.10/1.00
MS$FOCUSED_ION: PRECURSOR_M/Z 336/321 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ MS$DATA_PROCESSING: WHOLE LC/MSD Trap Control and Data Analysis
PK$SPLASH: splash10-0006-0092000000-6f10979e1ecdd29611b1 PK$NUM_PEAK: 19 PK$PEAK: m/z int. rel.int. 204.2 798.69 1 261.9 1083.46 1 265.2 1227.76 1 274.1 286.70 1 275.1 34080.07 17 276.1 620.09 1 278.0 2000.90 1 290.1 974.65 1 291.1 14092.95 7 292.1 1971160.37 999 293.1 3122.75 2 303.2 9037.93 5 304.1 103717.59 53 306.2 14377.79 7 307.2 124.82 1 318.1 8037.61 4 320.1 358590.09 182 321.2 7370.59 4 322.5 536.44 1 //