MassBank Record: PB001601



 Chelidonine; LC-ESI-QQ; MS2; CE:25 eV; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: 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$NAME: Chelidonine CH$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$EXACT_MASS: 353.12632 CH$SMILES: CN1CC2=C(C=CC3=C2OCO3)C4C1C5=CC6=C(C=C5CC4O)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: 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 //