MassBank Record: PB005913



 Berberine; LC-ESI-QTOF; MS2; CE:10 eV; [M]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: PB005913
RECORD_TITLE: Berberine; LC-ESI-QTOF; MS2; CE:10 eV; [M]+
DATE: 2016.01.19 (Created 2009.03.05, modified 2013.06.04)
AUTHORS: Heinz T, Institute of Plant Biochemistry, Halle, Germany
LICENSE: CC BY-SA
COMMENT: IPB_RECORD: 2521
COMMENT: CONFIDENCE: confident structure

CH$NAME: Berberine CH$NAME: 9,10-dimethoxy-5,6-dihydro[1,3]dioxolo[4,5-g]isoquino[3,2-a]isoquinolin-7-ium CH$COMPOUND_CLASS: Natural Product CH$FORMULA: C20H18NO4+ CH$EXACT_MASS: 336.12358 CH$SMILES: COC1=C(C2=C[N+]3=C(C=C2C=C1)C4=CC5=C(C=C4CC3)OCO5)OC 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: INCHIKEY YBHILYKTIRIUTE-UHFFFAOYSA-N CH$LINK: PUBCHEM CID:2353
AC$INSTRUMENT: micrOTOF-Q AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV AC$MASS_SPECTROMETRY: IONIZATION ESI
MS$FOCUSED_ION: PRECURSOR_M/Z 336.12358 MS$FOCUSED_ION: PRECURSOR_TYPE [M]+
PK$SPLASH: splash10-000i-0009000000-9d8986d4bd9f3b6d634d PK$NUM_PEAK: 11 PK$PEAK: m/z int. rel.int. 278.078 10.010 0 292.092 70.070 6 304.093 10.010 0 306.071 20.020 1 320.087 80.080 7 321.094 260.260 25 322.098 20.020 1 335.863 10.010 0 336.118 10000.000 999 337.121 1511.512 150 338.125 30.030 2 //