ACCESSION: MSBNK-Keio_Univ-KO002476
RECORD_TITLE: Berberine; LC-ESI-QQ; MS2; CE:40 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 40 V

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

PK$SPLASH: splash10-00dl-0059000000-ab35b8a7ec73f1063bb2
PK$NUM_PEAK: 43
PK$PEAK: m/z int. rel.int.
  77.900 9901.0 1
  135.300 9901.0 1
  137.100 29703.0 1
  161.300 1321783.5 4
  176.100 49505.0 1
  177.100 34653.5 1
  190.500 19802.0 1
  191.600 19802.0 1
  219.300 69307.0 1
  234.200 69307.0 1
  234.600 59406.0 1
  238.900 14851.5 1
  246.400 59406.0 1
  249.100 74257.5 1
  260.100 103960.5 1
  262.500 183168.5 1
  263.400 2371289.5 7
  264.200 445545.0 1
  274.200 168317.0 1
  275.400 26623789.0 77
  276.500 1321783.5 4
  277.500 386139.0 1
  278.500 21287150.0 62
  289.300 133663.5 1
  290.400 509901.5 1
  291.500 12500012.5 36
  292.400 274455720.0 794
  293.500 143564.5 1
  302.200 64356.5 1
  303.500 559406.5 2
  304.500 68163434.5 197
  306.500 71777299.5 208
  308.400 64356.5 1
  315.700 14851.5 1
  316.800 54455.5 1
  317.700 158416.0 1
  318.400 7405948.0 21
  319.600 1648516.5 5
  320.500 345530048.5 999
  321.500 65876303.5 190
  334.000 49505.0 1
  334.700 39604.0 1
  336.500 32539636.5 94
//