ACCESSION: MSBNK-IPB_Halle-PB005902
RECORD_TITLE: Chelidonine; LC-ESI-QTOF; MS2; CE:15 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$MASS_SPECTROMETRY: COLLISION_ENERGY 15 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI

MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-0zi0-0039000000-47ad7993648bdb14044c
PK$NUM_PEAK: 38
PK$PEAK: m/z int. rel.int.
  135.042 100.100 9
  161.058 40.040 3
  163.037 70.070 6
  173.057 10.010 0
  176.069 20.020 1
  188.068 20.020 1
  189.068 10.010 0
  217.064 40.040 3
  235.073 20.020 1
  237.088 30.030 2
  245.057 30.030 2
  247.072 590.591 58
  248.077 60.060 5
  263.068 20.020 1
  265.082 140.140 13
  266.084 20.020 1
  267.062 10.010 0
  275.067 5545.545 553
  276.070 770.771 76
  277.077 30.030 2
  279.062 20.020 1
  293.077 200.200 19
  294.081 20.020 1
  295.093 710.711 70
  296.096 100.100 9
  305.077 4114.114 410
  306.081 650.651 64
  307.091 70.070 6
  308.092 10.010 0
  323.088 3673.674 366
  324.091 550.551 54
  325.100 10.010 0
  336.119 870.871 86
  337.123 140.140 13
  354.130 10000.000 999
  354.600 10.010 0
  355.133 1661.662 165
  356.137 40.040 3
//