MassBank Record: PB005921



 Berberine; LC-ESI-QTOF; MS2; CE:20 eV; [M]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: PB005921
RECORD_TITLE: Berberine; LC-ESI-QTOF; MS2; CE:20 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 20 eV AC$MASS_SPECTROMETRY: IONIZATION ESI
MS$FOCUSED_ION: PRECURSOR_M/Z 336.12358 MS$FOCUSED_ION: PRECURSOR_TYPE [M]+
PK$SPLASH: splash10-00dr-0019000000-a0c1c55261d223b09256 PK$NUM_PEAK: 24 PK$PEAK: m/z int. rel.int. 263.081 10.020 0 275.090 130.261 12 276.094 20.040 1 278.076 240.481 23 279.081 30.060 2 291.084 100.200 9 292.092 3456.914 344 293.096 480.962 47 294.097 10.020 0 303.085 10.020 0 304.093 771.543 76 305.097 160.321 15 306.072 1593.186 158 307.076 300.601 29 308.083 10.020 0 318.070 70.140 6 320.087 4128.256 411 321.094 8086.172 807 322.098 1162.325 115 323.099 30.060 2 336.118 10000.000 999 336.566 10.020 0 337.121 1723.447 171 338.123 40.080 3 //