MassBank Record: PR301789



 (+)-Chelidonine; LC-ESI-QTOF; MS2 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: PR301789
RECORD_TITLE: (+)-Chelidonine; LC-ESI-QTOF; MS2
DATE: 2019.03.28
AUTHORS: , Tetsuya Mori, Center for Sustainable Resource Science, RIKEN
LICENSE: CC BY-SA NC
PUBLICATION: Tsugawa H., Nakabayashi R., Mori T., Yamada Y., Takahashi M., Rai A., Sugiyama R., Yamamoto H., Nakaya T., Yamazaki M., Kooke R., Bac-Molenaar JA., Oztolan-Erol N., Keurentjes JJB., Arita M., Saito K. (2019) "A cheminformatics approach to characterize metabolomes in stable-isotope-labeled organisms" Nature Methods 16(4):295-298. [doi:10.1038/s41592-019-0358-2]
COMMENT: registered in RIKEN PlaSMA

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: Hexahydrobenzophenanthridine 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: LC, Waters Acquity UPLC System; MS, Waters Xevo G2 Q-Tof AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$MASS_SPECTROMETRY: COLLISION_ENERGY 6V AC$MASS_SPECTROMETRY: DESOLVATION_GAS_FLOW 800/h AC$MASS_SPECTROMETRY: DESOLVATION_TEMPERATURE 450 C AC$MASS_SPECTROMETRY: IONIZATION ESI AC$CHROMATOGRAPHY: CAPILLARY_VOLTAGE +3.00 kV AC$CHROMATOGRAPHY: COLUMN_NAME Acquity bridged ethyl hybrid C18 (1.7 um, 2.1 mm * 100 mm, Waters) AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 40 C AC$CHROMATOGRAPHY: FLOW_GRADIENT A/B = (99.5%/0.5% at 0 min, 99.5%/0.5% at 0.1 min, 20%/80% at 10 min, 0.5%/99.5% at 10.1 min, 0.5%/99.5% at 12.0 min, 99.5%/0.5% at 12.1 min, 99.5%/0.5% at 15.0 min) AC$CHROMATOGRAPHY: FLOW_RATE 0.3 ml/min at 0 min, 0.3 ml/min at 10 min, 0.4 ml/min at 10.1 min, 0.4 ml/min at 14.4 min, 0.3 ml/min at 14.5 min AC$CHROMATOGRAPHY: RETENTION_TIME 4.5206 AC$CHROMATOGRAPHY: SOLVENT A water including 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B acetonitrile including 0.1% formic acid
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ MS$FOCUSED_ION: PRECURSOR_M/Z 354.1335992
PK$SPLASH: splash10-0ufr-0189000000-8398c2b0dee512c9a0ca PK$NUM_PEAK: 50 PK$PEAK: m/z int. rel.int. 135.03654 10.0 10 135.04454 47.0 47 136.05127 6.0 6 159.04517 11.0 11 161.05891 7.0 7 163.02589 6.0 6 163.03651 16.0 16 163.04507 17.0 17 173.06223 9.0 9 176.0694 6.0 6 188.0708 14.0 14 189.0714 113.0 113 190.07816 18.0 18 191.08212 8.0 8 205.07088 6.0 6 207.08559 8.0 8 217.0654 92.0 92 218.06898 12.0 12 219.08321 9.0 9 235.06812 7.0 7 235.08295 14.0 14 236.08339 6.0 6 237.09827 12.0 12 245.05212 8.0 8 245.06488 12.0 12 247.07704 255.0 255 248.07805 35.0 35 248.08868 17.0 17 249.08 6.0 6 249.09213 7.0 7 265.09201 23.0 23 266.07568 6.0 6 275.0202 5.0 5 275.04501 6.0 6 275.07098 522.0 521 276.07657 102.0 102 277.08121 20.0 20 293.08414 14.0 14 295.09732 40.0 40 296.09262 5.0 5 296.10443 6.0 6 305.08118 126.0 126 306.08759 30.0 30 323.09378 148.0 148 324.08978 15.0 15 324.10068 25.0 25 336.12531 28.0 28 354.08951 9.0 9 354.13474 1000.0 999 354.18854 28.0 28 //

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