MassBank Record: PB005922



 Berberine; LC-ESI-QTOF; MS2; CE:30 eV; [M]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: PB005922
RECORD_TITLE: Berberine; LC-ESI-QTOF; MS2; CE:30 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 30 eV AC$MASS_SPECTROMETRY: IONIZATION ESI
MS$FOCUSED_ION: PRECURSOR_M/Z 336.12358 MS$FOCUSED_ION: PRECURSOR_TYPE [M]+
PK$SPLASH: splash10-00dl-0069000000-437bdc5509b367efef25 PK$NUM_PEAK: 44 PK$PEAK: m/z int. rel.int. 219.067 10.010 0 220.074 20.020 1 233.078 10.010 0 234.086 40.040 3 235.075 20.020 1 246.088 10.010 0 248.068 40.040 3 249.075 40.040 3 250.081 30.030 2 251.096 10.010 0 260.069 10.010 0 261.072 10.010 0 262.081 60.060 5 263.087 270.270 26 264.096 120.120 11 265.101 10.010 0 274.082 40.040 3 275.090 550.551 54 276.094 160.160 15 277.071 140.140 13 278.077 4584.584 457 279.080 650.651 64 280.084 10.010 0 288.059 10.010 0 289.070 20.020 1 290.077 90.090 8 291.085 460.460 45 292.093 7157.157 714 293.096 1111.111 110 294.092 20.020 1 303.083 10.010 0 304.092 2762.763 275 305.095 460.460 45 306.072 3793.794 378 307.077 830.831 82 308.082 50.050 4 318.071 1131.131 112 319.075 160.160 15 319.833 10.010 0 320.087 10000.000 999 321.092 2532.532 252 322.098 200.200 19 336.115 250.250 24 337.121 30.030 2 //