MassBank Record: KO008887

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Berberine; LC-ESI-IT; MS3; m/z: 336/321; [M+H]+

Mass Spectrum
Chemical Structure
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ACCESSION: 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: COMPTOX DTXSID9043857
CH$LINK: INCHIKEY YBHILYKTIRIUTE-UHFFFAOYSA-N
CH$LINK: KEGG C00757
CH$LINK: PUBCHEM 4019

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.
  204.2 798.6900024414062 1.0
  261.9 1083.4599609375 1.0
  265.2 1227.760009765625 1.0
  274.1 286.70001220703125 1.0
  275.1 34080.1015625 17.0
  276.1 620.0900268554688 1.0
  278.0 2000.9000244140625 1.0
  290.1 974.6500244140625 1.0
  291.1 14093.0 7.0
  292.1 1971160.0 999.0
  293.1 3122.75 2.0
  303.2 9037.9296875 5.0
  304.1 103718.0 53.0
  306.2 14377.7998046875 7.0
  307.2 124.81999969482422 1.0
  318.1 8037.60986328125 4.0
  320.1 358590.0 182.0
  321.2 7370.58984375 4.0
  322.5 536.4400024414062 1.0
//