MassBank Record: SMI00001



 Chelidonin; LC-ESI-QTOF; MS2; CE:15 eV; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: SMI00001
RECORD_TITLE: Chelidonin; LC-ESI-QTOF; MS2; CE:15 eV; [M+H]+
DATE: 2012.08.31 (2012.08.31)
AUTHORS: , S. Neumann: IPB-Halle, Germany & E. Schymanski: Eawag, Switzerland
LICENSE: CC BY
COPYRIGHT: CASMI2012
PUBLICATION: Schymanski, E.; Neumann, S. The Critical Assessment of Small Molecule Identification (CASMI): Challenges and Solutions. Metabolites 2013, 3 (3), 517–38. DOI:10.3390/metabo3030517
COMMENT: http://casmi-contest.org/examples.shtml
COMMENT: CASMI2012 Example 1

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: N/A; Unknown for CASMI 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: Bruker 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$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: RESOLUTION 12000 AC$CHROMATOGRAPHY: COLUMN_NAME Waters Acquity AC$CHROMATOGRAPHY: FLOW_GRADIENT water/acetonitrile, 20 min AC$CHROMATOGRAPHY: RETENTION_TIME 319.5 sec
MS$FOCUSED_ION: PRECURSOR_M/Z 354.1345 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-0zfr-0029000000-56cd613ed65d5ccc0fc2 PK$NUM_PEAK: 48 PK$PEAK: m/z int. rel.int. 135.044090 10 10 161.059417 5 5 163.037921 6 6 173.058985 2 2 176.069933 2 2 188.069476 1 1 217.064262 2 2 235.074687 1 1 237.088827 2 2 245.058738 2 2 247.074622 46 46 248.077730 7 7 249.084970 1 1 263.069442 2 2 265.084928 11 11 266.086344 2 2 267.066777 2 2 275.069243 489 489 276.072457 87 87 277.075843 10 10 278.078822 1 1 279.064367 2 2 293.079939 19 19 294.082997 3 3 295.095169 71 71 296.098408 12 12 297.100602 1 1 303.063770 15 15 304.067777 3 3 305.079460 394 394 306.083071 76 76 307.089209 14 14 308.094266 2 2 323.089931 368 368 324.093193 69 69 325.096267 10 10 326.099525 1 1 334.105573 10 10 335.108811 2 2 336.121034 81 81 337.124388 17 17 338.127519 2 2 352.116235 51 51 353.119072 12 12 354.132312 999 999 355.135060 208 208 356.137434 27 27 357.140093 3 3 //

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