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MassBank Record: MSBNK-IPB_Halle-PB005922

Berberine; LC-ESI-QTOF; MS2; CE:30 eV; [M]+

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: MSBNK-IPB_Halle-PB005922
RECORD_TITLE: Berberine; LC-ESI-QTOF; MS2; CE:30 eV; [M]+
DATE: 2016.01.19 (Created 2009.03.05, modified 2013.06.04)
AUTHORS: Heinz T, Institute of Plant Biochemistry, Halle, Germany
LICENSE: CC BY-SA
COMMENT: IPB_RECORD: 2521
COMMENT: CONFIDENCE confident structure

CH$NAME: Berberine
CH$NAME: 9,10-dimethoxy-5,6-dihydro[1,3]dioxolo[4,5-g]isoquino[3,2-a]isoquinolin-7-ium
CH$COMPOUND_CLASS: Natural Product
CH$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$INSTRUMENT: micrOTOF-Q
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
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$FOCUSED_ION: PRECURSOR_M/Z 336.12358
MS$FOCUSED_ION: PRECURSOR_TYPE [M]+

PK$SPLASH: splash10-00dl-0069000000-437bdc5509b367efef25
PK$NUM_PEAK: 44
PK$PEAK: m/z int. rel.int.
  219.067 10.010 0
  220.074 20.020 1
  233.078 10.010 0
  234.086 40.040 3
  235.075 20.020 1
  246.088 10.010 0
  248.068 40.040 3
  249.075 40.040 3
  250.081 30.030 2
  251.096 10.010 0
  260.069 10.010 0
  261.072 10.010 0
  262.081 60.060 5
  263.087 270.270 26
  264.096 120.120 11
  265.101 10.010 0
  274.082 40.040 3
  275.090 550.551 54
  276.094 160.160 15
  277.071 140.140 13
  278.077 4584.584 457
  279.080 650.651 64
  280.084 10.010 0
  288.059 10.010 0
  289.070 20.020 1
  290.077 90.090 8
  291.085 460.460 45
  292.093 7157.157 714
  293.096 1111.111 110
  294.092 20.020 1
  303.083 10.010 0
  304.092 2762.763 275
  305.095 460.460 45
  306.072 3793.794 378
  307.077 830.831 82
  308.082 50.050 4
  318.071 1131.131 112
  319.075 160.160 15
  319.833 10.010 0
  320.087 10000.000 999
  321.092 2532.532 252
  322.098 200.200 19
  336.115 250.250 24
  337.121 30.030 2
//

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