ACCESSION: MSBNK-IPB_Halle-PB005921
RECORD_TITLE: Berberine; LC-ESI-QTOF; MS2; CE:20 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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI

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

PK$SPLASH: splash10-00dr-0019000000-a0c1c55261d223b09256
PK$NUM_PEAK: 24
PK$PEAK: m/z int. rel.int.
  263.081 10.020 0
  275.090 130.261 12
  276.094 20.040 1
  278.076 240.481 23
  279.081 30.060 2
  291.084 100.200 9
  292.092 3456.914 344
  293.096 480.962 47
  294.097 10.020 0
  303.085 10.020 0
  304.093 771.543 76
  305.097 160.321 15
  306.072 1593.186 158
  307.076 300.601 29
  308.083 10.020 0
  318.070 70.140 6
  320.087 4128.256 411
  321.094 8086.172 807
  322.098 1162.325 115
  323.099 30.060 2
  336.118 10000.000 999
  336.566 10.020 0
  337.121 1723.447 171
  338.123 40.080 3
//