ACCESSION: MSBNK-Keio_Univ-KO008886
RECORD_TITLE: Berberine; LC-ESI-IT; MS2; m/z: 336; [M+H]+
DATE: 2011.05.10 (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

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$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 1.10

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

PK$SPLASH: splash10-00di-0039000000-3a3f7eba3883c388e58c
PK$NUM_PEAK: 28
PK$PEAK: m/z int. rel.int.
  208.6 1953.93 1
  246.1 685.37 1
  262.9 4357.93 1
  265.2 2561.65 1
  275.1 137380.38 13
  277.2 1092.47 1
  278.1 7632.74 1
  290.0 1063.88 1
  291.2 75983.40 7
  292.2 5902081.48 574
  293.1 7578.50 1
  293.9 3917.13 1
  303.1 43588.35 4
  304.2 359354.37 35
  305.1 149137.33 15
  306.1 259193.34 25
  307.1 1763.18 1
  320.2 4795285.99 467
  321.2 10263620.17 999
  322.1 15886.39 2
  323.3 6819.09 1
  324.0 3360.14 1
  324.9 2376.62 1
  326.0 656.22 1
  331.7 979.10 1
  332.4 1271.48 1
  336.2 113355.51 11
  336.9 711.56 1
//