ACCESSION: MSBNK-Keio_Univ-KO002474
RECORD_TITLE: Berberine; LC-ESI-QQ; MS2; CE:20 V; [M+H]+
DATE: 2016.01.19 (Created 2007.07.07, modified 2011.05.10)
AUTHORS: Kakazu Y, Horai H, 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$LINK: NIKKAJI J7.320B
CH$LINK: PUBCHEM SID:4019
CH$LINK: INCHIKEY YBHILYKTIRIUTE-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID9043857

AC$INSTRUMENT: API3000, Applied Biosystems
AC$INSTRUMENT_TYPE: LC-ESI-QQ
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 V

MS$FOCUSED_ION: PRECURSOR_M/Z 337
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-000i-0009000000-7308f7a2cd31283860f7
PK$NUM_PEAK: 31
PK$PEAK: m/z int. rel.int.
  85.000 29703.0 1
  112.900 14851.5 1
  124.200 34653.5 1
  132.400 39604.0 1
  136.300 44554.5 1
  140.700 29703.0 1
  143.200 44554.5 1
  154.200 891090.0 1
  161.300 2990102.0 3
  176.100 207921.0 1
  198.100 39604.0 1
  205.100 856436.5 1
  233.200 19802.0 1
  248.100 19802.0 1
  255.400 133663.5 1
  263.000 74257.5 1
  275.200 222772.5 1
  278.200 173267.5 1
  291.200 69307.0 1
  292.300 4188123.0 4
  304.300 663367.0 1
  304.800 158416.0 1
  306.500 866337.5 1
  308.200 14851.5 1
  318.200 103960.5 1
  320.500 5202975.5 4
  321.500 23559429.5 20
  335.300 138614.0 1
  336.000 27539631.5 23
  336.500 1180035833.5 999
  337.700 54455.5 1
//