MassBank Record: PB001482



 Berberine; LC-ESI-QQ; MS2; CE:35 eV; M+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: PB001482
RECORD_TITLE: Berberine; LC-ESI-QQ; MS2; CE:35 eV; M+
DATE: 2016.01.19 (Created 2008.05.28, modified 2013.06.04)
AUTHORS: Schmidt J, Institute of Plant Biochemistry, Halle, Germany
LICENSE: CC BY-SA
COMMENT: IPB_RECORD: 821
COMMENT: CONFIDENCE: confident structure

CH$NAME: Berberine CH$NAME: [Benzo[g]-1,3-benzodioxolo[5,6-a]quinolizinium, 5,6-dihydro-9,10-dimethoxy- CH$COMPOUND_CLASS: Natural Product; Berberine Alkaloids CH$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: TSQ 7000 AC$INSTRUMENT_TYPE: LC-ESI-QQ AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$MASS_SPECTROMETRY: COLLISION_ENERGY 35 eV AC$MASS_SPECTROMETRY: IONIZATION ESI
MS$FOCUSED_ION: PRECURSOR_TYPE M+
PK$SPLASH: splash10-00dl-0059000000-131055c16d28a84b6130 PK$NUM_PEAK: 28 PK$PEAK: m/z int. rel.int. 220.000 11.008 0 234.000 15.996 0 248.000 12.650 0 249.000 14.297 0 262.000 31.800 2 263.000 128.723 11 264.000 38.721 2 274.000 16.220 0 275.000 713.373 70 276.000 66.854 5 277.000 52.150 4 278.000 1541.775 153 279.000 15.355 0 289.000 14.967 0 290.000 32.598 2 291.000 396.203 38 292.000 7395.741 738 304.000 2108.471 209 305.000 54.799 4 306.000 2134.917 212 307.000 52.989 4 318.000 769.649 75 319.000 71.712 6 320.000 10000.000 999 321.000 969.237 95 322.000 14.411 0 336.000 652.319 64 337.000 35.220 2 //