ACCESSION: MSBNK-Keio_Univ-KO002477
RECORD_TITLE: Berberine; LC-ESI-QQ; MS2; CE:50 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 50 V

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

PK$SPLASH: splash10-00fu-0089000000-09273e18fcd3186156f0
PK$NUM_PEAK: 67
PK$PEAK: m/z int. rel.int.
  91.200 103960.5 1
  134.000 54455.5 1
  152.100 39604.0 1
  161.400 544555.0 3
  190.400 29703.0 1
  191.300 84158.5 1
  204.300 89109.0 1
  205.500 113861.5 1
  206.300 54455.5 1
  216.200 108911.0 1
  217.100 277228.0 1
  218.700 99010.0 1
  219.400 188119.0 1
  220.100 227723.0 1
  221.300 49505.0 1
  224.500 34653.5 1
  225.100 173267.5 1
  231.400 74257.5 1
  232.500 173267.5 1
  233.500 564357.0 3
  234.100 1267328.0 7
  235.300 465347.0 2
  236.500 183168.5 1
  239.100 24752.5 1
  244.000 34653.5 1
  245.100 202970.5 1
  246.400 504951.0 3
  247.300 381188.5 2
  248.600 628713.5 3
  249.400 1366338.0 7
  250.500 331683.5 2
  258.900 24752.5 1
  260.400 757426.5 4
  261.500 500000.5 3
  262.300 2425745.0 13
  263.500 8722781.0 45
  264.500 2287131.0 12
  265.300 64356.5 1
  273.000 64356.5 1
  273.900 138614.0 1
  274.400 1762378.0 9
  275.400 24089133.0 125
  276.500 2930696.0 15
  277.600 7049512.0 37
  278.500 96643661.0 503
  287.000 24752.5 1
  288.300 396040.0 2
  289.500 1440595.5 7
  290.400 3445548.0 18
  291.600 8094067.5 42
  292.500 158183326.5 823
  299.900 19802.0 1
  300.800 34653.5 1
  301.900 69307.0 1
  302.500 277228.0 1
  303.700 1054456.5 5
  304.500 60203030.5 313
  305.600 995050.5 5
  306.500 25059431.0 130
  315.100 49505.0 1
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  317.400 504951.0 3
  318.400 55534709.0 289
  320.500 191945736.5 999
  321.500 2222774.5 12
  335.600 39604.0 1
  336.700 391089.5 2
//