ACCESSION: MSBNK-Univ_Toyama-TY000105
RECORD_TITLE: Berberine; LC-ESI-ITTOF; MS; [M]+
DATE: 2016.01.19 (Created 2010.06.24, modified 2011.05.06)
AUTHORS: Ken TANAKA
LICENSE: CC BY-SA

CH$NAME: Berberine
CH$NAME: 5,6-Dihydro-9,10-dimethoxy-benzo[g]-1,3-benzodioxolo[5,6-a]quinolizinium
CH$NAME: 7,8,13,13a-Tetradehydro-9,10-dimethoxy-2,3-(methylenedioxy)-berbinium
CH$NAME: Umbellatine
CH$NAME: 5,6-Dihydro-9,10-dimethoxybenzo[g]-1,3-benzodioxolo[5,6-a]quinolizinium
CH$NAME: Berbericine
CH$NAME: Berberin
CH$NAME: Majarine
CH$NAME: Thalsine
CH$NAME: Umbellatin
CH$COMPOUND_CLASS: Natural Product; Alkaloid
CH$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$LINK: PUBCHEM CID:2353
CH$LINK: INCHIKEY YBHILYKTIRIUTE-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID9043857

AC$INSTRUMENT: LCMS-IT-TOF
AC$INSTRUMENT_TYPE: LC-ESI-ITTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: CDL_TEMPERATURE 200 C
AC$MASS_SPECTROMETRY: INTERFACE_VOLTAGE +4.50 kV
AC$CHROMATOGRAPHY: COLUMN_NAME Waters Atlantis T3 (2.1 x 150 mm, 5 um)
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 40 C
AC$CHROMATOGRAPHY: FLOW_GRADIENT 10 % B to 100 % B/40 min
AC$CHROMATOGRAPHY: FLOW_RATE 0.2 ml/min
AC$CHROMATOGRAPHY: RETENTION_TIME 16.626667 min

MS$FOCUSED_ION: BASE_PEAK 336.124400

PK$SPLASH: splash10-000i-0009000000-8530ade476e8ef4e2a24
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
  278.074200 1625278.000000 20
  279.084700 518862.000000 6
  292.091800 2194533.000000 27
  293.094500 412153.000000 5
  304.103400 900393.000000 11
  306.084000 1602316.000000 20
  307.076700 567694.000000 7
  318.085700 262782.000000 3
  320.094000 3672179.000000 46
  321.092000 4556525.000000 57
  322.108700 681017.000000 8
  336.124400 80132211.000000 999
  336.300600 1279884.000000 16
  336.494400 1543092.000000 19
  336.688400 1006392.000000 13
  336.917600 487991.000000 6
  337.129300 19319856.000000 241
  338.135800 2797798.000000 35
  339.126100 312572.000000 4
//