ACCESSION: MSBNK-IPB_Halle-PB001601
RECORD_TITLE: Chelidonine; LC-ESI-QQ; MS2; CE:25 eV; [M+H]+
DATE: 2016.01.19 (Created 2008.05.29, modified 2013.06.04)
AUTHORS: Schmidt J, Institute of Plant Biochemistry, Halle, Germany
LICENSE: CC BY-SA
COMMENT: IPB_RECORD: 921
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; Benzophenanthridine Alkaloids
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$INSTRUMENT: TSQ 7000
AC$INSTRUMENT_TYPE: LC-ESI-QQ
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 25 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI

MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-0fb9-0079000000-3144c8a147cf5ecb80ef
PK$NUM_PEAK: 54
PK$PEAK: m/z int. rel.int.
  32.000 51.715 4
  33.000 46.192 3
  103.000 26.624 1
  135.000 540.961 53
  136.000 65.035 5
  143.000 23.764 1
  149.000 59.981 4
  150.000 12.670 0
  151.000 13.630 0
  159.000 19.791 0
  161.000 173.209 16
  162.000 23.411 1
  163.000 277.188 26
  164.000 54.091 4
  173.000 136.680 12
  174.000 24.198 1
  175.000 10.149 0
  176.000 73.166 6
  177.000 10.938 0
  187.000 40.236 3
  188.000 70.792 6
  189.000 48.916 3
  190.000 22.420 1
  217.000 35.341 2
  235.000 31.689 2
  237.000 51.868 4
  245.000 19.499 0
  247.000 1077.206 106
  248.000 59.114 4
  249.000 14.659 0
  251.000 17.282 0
  263.000 23.244 1
  265.000 175.664 16
  266.000 27.552 1
  267.000 22.645 1
  275.000 10000.000 999
  276.000 193.854 18
  277.000 18.103 0
  279.000 17.776 0
  293.000 387.291 37
  294.000 28.792 1
  295.000 856.194 84
  296.000 87.232 7
  304.000 11.395 0
  305.000 3374.191 336
  306.000 206.524 19
  307.000 54.444 4
  323.000 4550.980 454
  324.000 200.530 19
  334.000 14.185 0
  336.000 944.872 93
  337.000 50.295 4
  354.000 6639.483 662
  355.000 360.167 35
//