MassBank Record: PB005914



 Berberine; LC-ESI-QTOF; MS2; CE:15 eV; [M]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: PB005914
RECORD_TITLE: Berberine; LC-ESI-QTOF; MS2; CE:15 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 15 eV AC$MASS_SPECTROMETRY: IONIZATION ESI
MS$FOCUSED_ION: PRECURSOR_M/Z 336.12358 MS$FOCUSED_ION: PRECURSOR_TYPE [M]+
PK$SPLASH: splash10-000i-0009000000-4459c8c8f7b607ad7b49 PK$NUM_PEAK: 17 PK$PEAK: m/z int. rel.int. 275.092 10.020 0 278.077 30.060 2 291.086 10.020 0 292.093 400.802 39 293.096 50.100 4 304.093 80.160 7 305.099 20.040 1 306.072 160.321 15 307.076 20.040 1 318.070 10.020 0 320.088 440.882 43 321.096 1683.367 167 322.099 250.501 24 335.848 10.020 0 336.119 10000.000 999 337.123 1613.226 160 338.124 40.080 3 //