MassBank Record: CE000115



 Berberine; LC-ESI-ITFT; MS; [M]+; isotope pattern 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: CE000115
RECORD_TITLE: Berberine; LC-ESI-ITFT; MS; [M]+; isotope pattern
DATE: 2016.01.19 (2012.04.11, 2012.04.13)
AUTHORS: , Ales Svatos, Ravi Kumar Maddula, MPI for Chemical Ecology, Jena, Germany
LICENSE: CC BY-NC-SA
COPYRIGHT: Copyright(C) 2011 MPI for Chemical Ecology, Jena, Germany
PUBLICATION: F. Rasche, A. Svatos, R.K. Maddula, C. Boettcher and S. Boecker. Computing fragmentation trees from tandem mass spectrometry data. Anal. Chem., 2011, 83, 1243-1251 doi:10.1021/ac101825k
COMMENT: Acquisition and generation of the data is financially supported by the Max-Planck-Society

CH$NAME: Berberine CH$COMPOUND_CLASS: Natural Product; Alkaloid CH$FORMULA: [C20H18NO4]+ CH$EXACT_MASS: 336.12358 CH$SMILES: COC1=C(C2=C[N+]3=C(C=C2C=C1)C4=CC5=C(C=C4CC3)OCO5)OC CH$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$LINK: PUBCHEM CID:2353 CH$LINK: INCHIKEY YBHILYKTIRIUTE-UHFFFAOYSA-N
AC$INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic; HP-1100 HPLC, Agilent AC$INSTRUMENT_TYPE: LC-ESI-ITFT AC$MASS_SPECTROMETRY: MS_TYPE MS AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$MASS_SPECTROMETRY: AUTOMATIC_GAIN_CONTROL 3.0E5 AC$MASS_SPECTROMETRY: CAPILLARY_TEMPERATURE 275 C AC$MASS_SPECTROMETRY: CAPILLARY_VOLTAGE 39 V AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: RESOLUTION_SETTING 7500 AC$MASS_SPECTROMETRY: SPRAY_VOLTAGE 4.5 kV AC$MASS_SPECTROMETRY: TUBE_LENS_VOLTAGE 140 V AC$CHROMATOGRAPHY: COLUMN_NAME Symmetry C18 Column, Waters AC$CHROMATOGRAPHY: FLOW_GRADIENT 0min:5%, 24min:95%, 28min:95%, 28.1:5% (acetonitrile) AC$CHROMATOGRAPHY: FLOW_RATE 0.3 ml/min AC$CHROMATOGRAPHY: RETENTION_TIME 617.879 s AC$CHROMATOGRAPHY: SOLVENT CH3CN(0.1%HCOOH)/ H2O(0.1%HCOOH)
PK$SPLASH: splash10-000i-0009000000-ff427b5acaecadfe7a0f PK$NUM_PEAK: 4 PK$PEAK: m/z int. rel.int. 336.123474 113074616.0 999 337.126495 26316206.0 233 338.128998 3557270.0 31 339.131653 380632.875 3 //