ACCESSION: MSBNK-Keio_Univ-KO008887
RECORD_TITLE: Berberine; LC-ESI-IT; MS3; m/z: 336/321; [M+H]+
DATE: 2011.12.05 (Created 2008.05.12)
AUTHORS: Ojima Y, Kakazu Y, Horai H, Soga T, Institute for Advanced Biosciences, Keio Univ.
LICENSE: CC BY-NC-SA
COMMENT: KEIO_ID B024
COMMENT: [MS2] KO008886

CH$NAME: Berberine
CH$NAME: Umbellatine
CH$COMPOUND_CLASS: N/A
CH$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
CH$LINK: CHEBI 16118
CH$LINK: KEGG C00757
CH$LINK: PUBCHEM 4019
CH$LINK: INCHIKEY YBHILYKTIRIUTE-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID9043857

AC$INSTRUMENT: LC/MSD Trap XCT, Agilent Technologies
AC$INSTRUMENT_TYPE: LC-ESI-IT
AC$MASS_SPECTROMETRY: MS_TYPE MS3
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 1.10/1.00

MS$FOCUSED_ION: PRECURSOR_M/Z 336/321
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: WHOLE LC/MSD Trap Control and Data Analysis

PK$SPLASH: splash10-0006-0092000000-6f10979e1ecdd29611b1
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
  204.2 798.69 1
  261.9 1083.46 1
  265.2 1227.76 1
  274.1 286.70 1
  275.1 34080.07 17
  276.1 620.09 1
  278.0 2000.90 1
  290.1 974.65 1
  291.1 14092.95 7
  292.1 1971160.37 999
  293.1 3122.75 2
  303.2 9037.93 5
  304.1 103717.59 53
  306.2 14377.79 7
  307.2 124.82 1
  318.1 8037.61 4
  320.1 358590.09 182
  321.2 7370.59 4
  322.5 536.44 1
//