MassBank Record: PR301786

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

ACCESSION: PR301786
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: splash10-000i-0930000000-0bd4e05f0956993df214 PK$NUM_PEAK: 52 PK$PEAK: m/z int. rel.int. 77.03711 7.0 7 79.05228 6.0 6 103.05478 16.0 16 105.03033 7.0 7 115.05793 8.0 8 118.06499 10.0 10 131.04845 27.0 27 135.04384 34.0 34 159.04404 7.0 7 160.07822 10.0 10 161.05528 9.0 9 163.035 16.0 16 163.04543 10.0 10 163.05423 14.0 14 165.06816 14.0 14 166.07559 8.0 8 176.06488 7.0 7 177.06 6.0 6 177.07141 20.0 20 178.07037 28.0 28 178.07788 71.0 71 179.08672 69.0 69 180.0892 10.0 10 188.06747 55.0 55 189.07002 1000.0 999 190.07413 234.0 234 191.07434 11.0 11 191.08418 32.0 32 191.09363 15.0 15 192.08568 11.0 11 201.07234 14.0 14 205.07089 21.0 21 207.08141 20.0 20 207.09277 8.0 8 217.06532 181.0 181 218.07143 74.0 74 219.06233 8.0 8 219.07385 6.0 6 219.08682 12.0 12 221.05431 8.0 8 222.07037 9.0 9 235.07243 11.0 11 237.08794 14.0 14 245.05464 7.0 7 246.0481 8.0 8 246.06831 38.0 38 246.0825 6.0 6 247.07114 65.0 65 247.08359 63.0 63 248.06845 20.0 20 275.07092 23.0 23 276.08072 8.0 8 //