ACCESSION: MSBNK-IPB_Halle-PB001481
RECORD_TITLE: Berberine; LC-ESI-QQ; MS2; CE:30 eV; M+
DATE: 2016.01.19 (Created 2008.05.28, modified 2013.06.04)
AUTHORS: Schmidt J, Institute of Plant Biochemistry, Halle, Germany
LICENSE: CC BY-SA
COMMENT: IPB_RECORD: 821
COMMENT: CONFIDENCE confident structure

CH$NAME: Berberine
CH$NAME: [Benzo[g]-1,3-benzodioxolo[5,6-a]quinolizinium, 5,6-dihydro-9,10-dimethoxy-
CH$COMPOUND_CLASS: Natural Product; Berberine Alkaloids
CH$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: INCHIKEY YBHILYKTIRIUTE-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:2353
CH$LINK: COMPTOX DTXSID9043857

AC$INSTRUMENT: TSQ 7000
AC$INSTRUMENT_TYPE: LC-ESI-QQ
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI

MS$FOCUSED_ION: PRECURSOR_TYPE [M]+

PK$SPLASH: splash10-00dl-0039000000-5d1ff6b7636484db90d1
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
  263.000 40.312 3
  264.000 17.063 0
  275.000 465.269 45
  276.000 45.754 3
  277.000 13.075 0
  278.000 414.859 40
  279.000 17.000 0
  291.000 260.553 25
  292.000 6855.643 684
  293.000 30.945 2
  303.000 27.691 1
  304.000 1455.825 144
  305.000 99.508 8
  306.000 2051.824 204
  307.000 38.868 2
  318.000 200.827 19
  319.000 30.821 2
  320.000 10000.000 999
  321.000 3089.308 307
  335.000 14.409 0
  336.000 2908.828 289
  337.000 56.492 4
//