MassBank Record: KO002474



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

ACCESSION: KO002474
RECORD_TITLE: Berberine; LC-ESI-QQ; MS2; CE:20 V; [M+H]+
DATE: 2016.01.19 (Created 2007.07.07, modified 2011.05.10)
AUTHORS: Kakazu Y, Horai H, 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$LINK: NIKKAJI J7.320B CH$LINK: PUBCHEM SID:4019
AC$INSTRUMENT: API3000, Applied Biosystems AC$INSTRUMENT_TYPE: LC-ESI-QQ AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 V
MS$FOCUSED_ION: PRECURSOR_M/Z 337 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-000i-0009000000-7308f7a2cd31283860f7 PK$NUM_PEAK: 31 PK$PEAK: m/z int. rel.int. 85.000 29703.0 1 112.900 14851.5 1 124.200 34653.5 1 132.400 39604.0 1 136.300 44554.5 1 140.700 29703.0 1 143.200 44554.5 1 154.200 891090.0 1 161.300 2990102.0 3 176.100 207921.0 1 198.100 39604.0 1 205.100 856436.5 1 233.200 19802.0 1 248.100 19802.0 1 255.400 133663.5 1 263.000 74257.5 1 275.200 222772.5 1 278.200 173267.5 1 291.200 69307.0 1 292.300 4188123.0 4 304.300 663367.0 1 304.800 158416.0 1 306.500 866337.5 1 308.200 14851.5 1 318.200 103960.5 1 320.500 5202975.5 4 321.500 23559429.5 20 335.300 138614.0 1 336.000 27539631.5 23 336.500 1180035833.5 999 337.700 54455.5 1 //