MassBank Record: MSBNK-Keio_Univ-KO008886
ACCESSION: MSBNK-Keio_Univ-KO008886
RECORD_TITLE: Berberine; LC-ESI-IT; MS2; m/z: 336; [M+H]+
DATE: 2011.05.10 (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
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 MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 1.10
MS$FOCUSED_ION: PRECURSOR_M/Z 336
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: WHOLE LC/MSD Trap Control and Data Analysis
PK$SPLASH: splash10-00di-0039000000-3a3f7eba3883c388e58c
PK$NUM_PEAK: 28
PK$PEAK: m/z int. rel.int.
208.6 1953.93 1
246.1 685.37 1
262.9 4357.93 1
265.2 2561.65 1
275.1 137380.38 13
277.2 1092.47 1
278.1 7632.74 1
290.0 1063.88 1
291.2 75983.40 7
292.2 5902081.48 574
293.1 7578.50 1
293.9 3917.13 1
303.1 43588.35 4
304.2 359354.37 35
305.1 149137.33 15
306.1 259193.34 25
307.1 1763.18 1
320.2 4795285.99 467
321.2 10263620.17 999
322.1 15886.39 2
323.3 6819.09 1
324.0 3360.14 1
324.9 2376.62 1
326.0 656.22 1
331.7 979.10 1
332.4 1271.48 1
336.2 113355.51 11
336.9 711.56 1
//