MassBank Record: KO008886



 Berberine; LC-ESI-IT; MS2; m/z: 336; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: KO008886
RECORD_TITLE: Berberine; LC-ESI-IT; MS2; m/z: 336; [M+H]+
DATE: 2011.05.10 (2008.05.12)
AUTHORS: Ojima YInstitute for Advanced Biosciences, Keio Univ., Kakazu YInstitute for Advanced Biosciences, Keio Univ., Horai HInstitute for Advanced Biosciences, Keio Univ., Soga TInstitute for Advanced Biosciences, Keio Univ., Institute for Advanced Biosciences, Keio Univ.
LICENSE: CC BY-NC-SA
COMMENT: KEIO_ID B024

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
AC$INSTRUMENT: LC/MSD Trap XCT, Agilent Technologies AC$INSTRUMENT_TYPE: LC-ESI-IT AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$MASS_SPECTROMETRY: COLLISION_ENERGY 1.10
MS$FOCUSED_ION: PRECURSOR_M/Z 336 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ MS$DATA_PROCESSING: WHOLE LC/MSD Trap Control and Data Analysis
PK$SPLASH: splash10-00di-0039000000-3a3f7eba3883c388e58c PK$NUM_PEAK: 28 PK$PEAK: m/z int. rel.int. 208.6 1953.93 1 246.1 685.37 1 262.9 4357.93 1 265.2 2561.65 1 275.1 137380.38 13 277.2 1092.47 1 278.1 7632.74 1 290.0 1063.88 1 291.2 75983.40 7 292.2 5902081.48 574 293.1 7578.50 1 293.9 3917.13 1 303.1 43588.35 4 304.2 359354.37 35 305.1 149137.33 15 306.1 259193.34 25 307.1 1763.18 1 320.2 4795285.99 467 321.2 10263620.17 999 322.1 15886.39 2 323.3 6819.09 1 324.0 3360.14 1 324.9 2376.62 1 326.0 656.22 1 331.7 979.10 1 332.4 1271.48 1 336.2 113355.51 11 336.9 711.56 1 //