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MassBank Record: PB005903

Chelidonine; LC-ESI-QTOF; MS2; CE:20 eV; [M+H]+

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

ACCESSION: PB005903
RECORD_TITLE: Chelidonine; LC-ESI-QTOF; MS2; CE:20 eV; [M+H]+
DATE: 2016.01.19 (Created 2009.02.20, modified 2013.06.04)
AUTHORS: Heinz T, Institute of Plant Biochemistry, Halle, Germany
LICENSE: CC BY-SA
COMMENT: IPB_RECORD: 2461
COMMENT: CONFIDENCE confident structure

CH$NAME: Chelidonin
CH$NAME: (+)-Chelidonine
CH$NAME: [1,3]Benzodioxolo[5,6-c]-1,3-dioxolo[4,5-i]phenanthridin-6-ol, 5b,6,7,12b,13,14-hexahydro-13-methyl-, (5bR,6S,12bS)-
CH$COMPOUND_CLASS: Natural Product
CH$FORMULA: C20H19NO5
CH$EXACT_MASS: 353.126323
CH$SMILES: CN1CC2=C(C=CC3=C2OCO3)[C@@H]4[C@H]1C5=CC6=C(C=C5C[C@@H]4O)OCO6
CH$IUPAC: InChI=1S/C20H19NO5/c1-21-7-13-11(2-3-15-20(13)26-9-23-15)18-14(22)4-10-5-16-17(25-8-24-16)6-12(10)19(18)21/h2-3,5-6,14,18-19,22H,4,7-9H2,1H3/t14-,18-,19+/m0/s1
CH$LINK: CAS 476-32-4
CH$LINK: CHEMSPIDER 171216
CH$LINK: COMPTOX DTXSID10878474
CH$LINK: INCHIKEY GHKISGDRQRSCII-ZOCIIQOWSA-N
CH$LINK: PUBCHEM CID:197810

AC$INSTRUMENT: micrOTOF-Q
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI

MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-004i-0094000000-93fd1884695e2a341d39
PK$NUM_PEAK: 54
PK$PEAK: m/z int. rel.int.
  135.042 220.220 21
  136.047 10.010 0
  143.047 10.010 0
  149.022 10.010 0
  151.037 10.010 0
  159.042 20.020 1
  161.058 90.090 8
  163.037 170.170 16
  164.040 10.010 0
  173.057 40.040 3
  175.037 10.010 0
  176.068 50.050 4
  187.037 10.010 0
  188.068 90.090 8
  189.068 20.020 1
  207.078 20.020 1
  217.062 110.110 10
  218.066 10.010 0
  219.077 10.010 0
  235.073 80.080 7
  236.074 10.010 0
  237.087 130.130 12
  238.090 10.010 0
  245.056 120.120 11
  246.060 20.020 1
  247.072 1711.712 170
  248.075 230.230 22
  249.087 20.020 1
  251.067 10.010 0
  263.067 60.060 5
  264.068 10.010 0
  265.082 370.370 36
  266.083 50.050 4
  267.062 30.030 2
  275.066 10000.000 999
  276.070 1481.481 147
  277.077 50.050 4
  279.060 30.030 2
  293.077 350.350 34
  294.081 50.050 4
  295.092 850.851 84
  296.095 120.120 11
  305.076 2292.292 228
  306.080 390.390 38
  307.092 70.070 6
  308.094 10.010 0
  321.088 10.010 0
  323.087 1921.922 191
  324.090 320.320 31
  334.103 10.010 0
  336.118 780.781 77
  337.122 120.120 11
  354.129 1591.592 158
  355.132 280.280 27
//

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