ACCESSION: MSBNK-Keio_Univ-KO002475
RECORD_TITLE: Berberine; LC-ESI-QQ; MS2; CE:30 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 30 V

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

PK$SPLASH: splash10-0079-0019000000-4995338b7526764bbad3
PK$NUM_PEAK: 35
PK$PEAK: m/z int. rel.int.
  115.100 54455.5 1
  119.300 19802.0 1
  128.600 24752.5 1
  154.100 202970.5 1
  161.100 2376240.0 5
  162.300 49505.0 1
  175.900 89109.0 1
  176.500 29703.0 1
  205.000 29703.0 1
  219.700 24752.5 1
  233.100 14851.5 1
  255.400 54455.5 1
  263.400 148515.0 1
  265.600 59406.0 1
  273.700 14851.5 1
  275.500 5633669.0 11
  276.100 79208.0 1
  278.400 1267328.0 2
  290.700 74257.5 1
  291.500 2485151.0 5
  292.400 102638716.5 202
  293.500 123762.5 1
  303.500 737624.5 1
  304.600 17470314.5 34
  305.700 1549506.5 3
  306.500 20717842.5 41
  308.500 69307.0 1
  318.500 282178.5 1
  320.500 130430823.5 257
  321.500 216183384.5 426
  331.500 19802.0 1
  333.800 103960.5 1
  335.100 232673.5 1
  336.000 17787146.5 35
  336.500 506772784.0 999
//