MassBank Record: MSBNK-Keio_Univ-KO008887
ACCESSION: MSBNK-Keio_Univ-KO008887
RECORD_TITLE: Berberine; LC-ESI-IT; MS3; m/z: 336/321; [M+H]+
DATE: 2011.12.05 (Created 2008.05.12)
AUTHORS: Ojima Y, Kakazu Y, Horai H, Soga T, Institute for Advanced Biosciences, Keio Univ.
LICENSE: CC BY-NC-SA
COMMENT: KEIO_ID B024
COMMENT: [MS2] KO008886
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$LINK: PUBCHEM 4019
CH$LINK: INCHIKEY
YBHILYKTIRIUTE-UHFFFAOYSA-N
CH$LINK: COMPTOX
DTXSID9043857
AC$INSTRUMENT: LC/MSD Trap XCT, Agilent Technologies
AC$INSTRUMENT_TYPE: LC-ESI-IT
AC$MASS_SPECTROMETRY: MS_TYPE MS3
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 1.10/1.00
MS$FOCUSED_ION: PRECURSOR_M/Z 336/321
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: WHOLE LC/MSD Trap Control and Data Analysis
PK$SPLASH: splash10-0006-0092000000-6f10979e1ecdd29611b1
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
204.2 798.69 1
261.9 1083.46 1
265.2 1227.76 1
274.1 286.70 1
275.1 34080.07 17
276.1 620.09 1
278.0 2000.90 1
290.1 974.65 1
291.1 14092.95 7
292.1 1971160.37 999
293.1 3122.75 2
303.2 9037.93 5
304.1 103717.59 53
306.2 14377.79 7
307.2 124.82 1
318.1 8037.61 4
320.1 358590.09 182
321.2 7370.59 4
322.5 536.44 1
//
system version 2.2.8-SNAPSHOT