ACCESSION: MSBNK-IPB_Halle-PB005914
RECORD_TITLE: Berberine; LC-ESI-QTOF; MS2; CE:15 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$LINK: PUBCHEM CID:2353
CH$LINK: COMPTOX DTXSID9043857

AC$INSTRUMENT: micrOTOF-Q
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI

MS$FOCUSED_ION: PRECURSOR_M/Z 336.12358
MS$FOCUSED_ION: PRECURSOR_TYPE [M]+

PK$SPLASH: splash10-000i-0009000000-4459c8c8f7b607ad7b49
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
  275.092 10.020 0
  278.077 30.060 2
  291.086 10.020 0
  292.093 400.802 39
  293.096 50.100 4
  304.093 80.160 7
  305.099 20.040 1
  306.072 160.321 15
  307.076 20.040 1
  318.070 10.020 0
  320.088 440.882 43
  321.096 1683.367 167
  322.099 250.501 24
  335.848 10.020 0
  336.119 10000.000 999
  337.123 1613.226 160
  338.124 40.080 3
//