ACCESSION: MSBNK-Keio_Univ-KO002473
RECORD_TITLE: Berberine; LC-ESI-QQ; MS2; CE:10 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 10 V

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

PK$SPLASH: splash10-000i-0009000000-2993f75f22b9532dc39f
PK$NUM_PEAK: 36
PK$PEAK: m/z int. rel.int.
  124.200 79208.0 1
  154.200 1410892.5 1
  161.200 3792083.0 2
  171.800 24752.5 1
  176.100 242574.5 1
  200.300 54455.5 1
  202.200 44554.5 1
  203.900 24752.5 1
  205.100 2064358.5 1
  207.500 39604.0 1
  217.400 54455.5 1
  219.000 34653.5 1
  221.100 49505.0 1
  223.000 54455.5 1
  230.200 39604.0 1
  241.300 34653.5 1
  243.600 44554.5 1
  246.000 14851.5 1
  247.600 29703.0 1
  255.200 148515.0 1
  268.800 19802.0 1
  275.500 69307.0 1
  277.600 39604.0 1
  278.400 108911.0 1
  287.500 39604.0 1
  292.400 435644.0 1
  301.200 34653.5 1
  304.600 193069.5 1
  306.400 99010.0 1
  318.200 84158.5 1
  319.400 257426.0 1
  320.600 668317.5 1
  321.500 1564358.0 1
  322.000 9901.0 1
  336.000 40376278.0 24
  336.500 1648803629.0 999
//