MassBank Record: TY000105



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

ACCESSION: TY000105
RECORD_TITLE: Berberine; LC-ESI-ITTOF; MS; [M]+
DATE: 2016.01.19 (Created 2010.06.24, modified 2011.05.06)
AUTHORS: Ken TANAKA
LICENSE: CC BY-SA

CH$NAME: Berberine CH$NAME: 5,6-Dihydro-9,10-dimethoxy-benzo[g]-1,3-benzodioxolo[5,6-a]quinolizinium CH$NAME: 7,8,13,13a-Tetradehydro-9,10-dimethoxy-2,3-(methylenedioxy)-berbinium CH$NAME: Umbellatine CH$NAME: 5,6-Dihydro-9,10-dimethoxybenzo[g]-1,3-benzodioxolo[5,6-a]quinolizinium CH$NAME: Berbericine CH$NAME: Berberin CH$NAME: Majarine CH$NAME: Thalsine CH$NAME: Umbellatin CH$COMPOUND_CLASS: Natural Product; Alkaloid CH$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
AC$INSTRUMENT: LCMS-IT-TOF AC$INSTRUMENT_TYPE: LC-ESI-ITTOF AC$MASS_SPECTROMETRY: MS_TYPE MS AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$MASS_SPECTROMETRY: CDL_TEMPERATURE 200 C AC$MASS_SPECTROMETRY: INTERFACE_VOLTAGE +4.50 kV AC$CHROMATOGRAPHY: COLUMN_NAME Waters Atlantis T3 (2.1 x 150 mm, 5 um) AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 40 C AC$CHROMATOGRAPHY: FLOW_GRADIENT 10 % B to 100 % B/40 min AC$CHROMATOGRAPHY: FLOW_RATE 0.2 ml/min AC$CHROMATOGRAPHY: RETENTION_TIME 16.626667 min
MS$FOCUSED_ION: BASE_PEAK 336.124400
PK$SPLASH: splash10-000i-0009000000-8530ade476e8ef4e2a24 PK$NUM_PEAK: 19 PK$PEAK: m/z int. rel.int. 278.074200 1625278.000000 20 279.084700 518862.000000 6 292.091800 2194533.000000 27 293.094500 412153.000000 5 304.103400 900393.000000 11 306.084000 1602316.000000 20 307.076700 567694.000000 7 318.085700 262782.000000 3 320.094000 3672179.000000 46 321.092000 4556525.000000 57 322.108700 681017.000000 8 336.124400 80132211.000000 999 336.300600 1279884.000000 16 336.494400 1543092.000000 19 336.688400 1006392.000000 13 336.917600 487991.000000 6 337.129300 19319856.000000 241 338.135800 2797798.000000 35 339.126100 312572.000000 4 //