ACCESSION: MSBNK-IPB_Halle-PB001482
RECORD_TITLE: Berberine; LC-ESI-QQ; MS2; CE:35 eV; M+
DATE: 2016.01.19 (Created 2008.05.28, modified 2013.06.04)
AUTHORS: Schmidt J, Institute of Plant Biochemistry, Halle, Germany
LICENSE: CC BY-SA
COMMENT: IPB_RECORD: 821
COMMENT: CONFIDENCE confident structure

CH$NAME: Berberine
CH$NAME: [Benzo[g]-1,3-benzodioxolo[5,6-a]quinolizinium, 5,6-dihydro-9,10-dimethoxy-
CH$COMPOUND_CLASS: Natural Product; Berberine Alkaloids
CH$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$INSTRUMENT: TSQ 7000
AC$INSTRUMENT_TYPE: LC-ESI-QQ
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 35 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI

MS$FOCUSED_ION: PRECURSOR_TYPE [M]+

PK$SPLASH: splash10-00dl-0059000000-131055c16d28a84b6130
PK$NUM_PEAK: 28
PK$PEAK: m/z int. rel.int.
  220.000 11.008 0
  234.000 15.996 0
  248.000 12.650 0
  249.000 14.297 0
  262.000 31.800 2
  263.000 128.723 11
  264.000 38.721 2
  274.000 16.220 0
  275.000 713.373 70
  276.000 66.854 5
  277.000 52.150 4
  278.000 1541.775 153
  279.000 15.355 0
  289.000 14.967 0
  290.000 32.598 2
  291.000 396.203 38
  292.000 7395.741 738
  304.000 2108.471 209
  305.000 54.799 4
  306.000 2134.917 212
  307.000 52.989 4
  318.000 769.649 75
  319.000 71.712 6
  320.000 10000.000 999
  321.000 969.237 95
  322.000 14.411 0
  336.000 652.319 64
  337.000 35.220 2
//