ACCESSION: MSBNK-IPB_Halle-PB005904
RECORD_TITLE: Chelidonine; LC-ESI-QTOF; MS2; CE:30 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI

MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-004j-0090000000-9351bbe0a3b89ccb0559
PK$NUM_PEAK: 86
PK$PEAK: m/z int. rel.int.
  131.047 30.030 2
  135.042 260.260 25
  136.045 10.010 0
  143.047 30.030 2
  146.059 20.020 1
  149.055 20.020 1
  159.042 70.070 6
  160.073 10.010 0
  161.058 90.090 8
  162.057 10.010 0
  163.037 300.300 29
  164.041 10.010 0
  173.055 40.040 3
  175.047 10.010 0
  176.067 60.060 5
  177.070 10.010 0
  178.074 10.010 0
  179.082 50.050 4
  187.040 30.030 2
  188.068 290.290 28
  189.067 530.530 52
  190.071 70.070 6
  191.083 40.040 3
  201.059 10.010 0
  205.062 60.060 5
  206.068 10.010 0
  207.078 210.210 20
  208.082 20.020 1
  209.059 20.020 1
  217.061 1521.522 151
  218.065 210.210 20
  219.076 180.180 17
  220.079 20.020 1
  221.056 10.010 0
  222.064 30.030 2
  223.070 10.010 0
  233.055 30.030 2
  234.062 10.010 0
  235.071 490.490 48
  236.074 60.060 5
  237.087 610.611 60
  238.091 80.080 7
  245.055 430.430 42
  246.062 150.150 14
  247.071 6586.586 657
  248.075 920.921 91
  249.085 80.080 7
  250.063 30.030 2
  251.065 20.020 1
  262.061 10.010 0
  263.067 150.150 14
  264.071 30.030 2
  265.082 680.681 67
  266.083 100.100 9
  267.063 10.010 0
  274.060 10.010 0
  274.877 10.010 0
  275.066 10000.000 999
  275.176 10.010 0
  275.338 10.010 0
  275.402 10.010 0
  276.069 1531.532 152
  277.078 90.090 8
  278.056 50.050 4
  279.062 30.030 2
  280.066 30.030 2
  281.070 10.010 0
  291.066 10.010 0
  292.069 10.010 0
  293.076 220.220 21
  294.081 30.030 2
  295.091 250.250 24
  296.097 40.040 3
  304.080 10.010 0
  305.076 150.150 14
  306.088 40.040 3
  307.091 10.010 0
  308.076 10.010 0
  320.087 20.020 1
  321.084 10.010 0
  323.086 80.080 7
  324.089 10.010 0
  334.105 20.020 1
  336.118 120.120 11
  337.122 20.020 1
  354.128 10.010 0
//