MassBank Record: PR307448

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

ACCESSION: PR307448
RECORD_TITLE: Wogonin; 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$NAME: Wogonin CH$COMPOUND_CLASS: 8-O-methylated flavonoids CH$FORMULA: C16H12O5 CH$EXACT_MASS: 284.267 CH$SMILES: COC1=C(O)C=C(O)C2=C1OC(=CC2=O)C1=CC=CC=C1 CH$IUPAC: InChI=1S/C16H12O5/c1-20-15-12(19)7-10(17)14-11(18)8-13(21-16(14)15)9-5-3-2-4-6-9/h2-8,17,19H,1H3 CH$LINK: INCHIKEY XLTFNNCXVBYBSX-UHFFFAOYSA-N
AC$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$MASS_SPECTROMETRY: ION_MODE NEGATIVE AC$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 -2.75 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$CHROMATOGRAPHY: RETENTION_TIME 7.2774 AC$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$FOCUSED_ION: PRECURSOR_M/Z 283.06119704783
PK$SPLASH: splash10-014i-0190000000-576957650f4c577e341c PK$NUM_PEAK: 28 PK$PEAK: m/z int. rel.int. 82.00269 6.0 6 110.00151 37.0 37 119.01439 6.0 6 135.00722 30.0 30 137.02286 11.0 11 137.99213 8.0 8 140.06075 6.0 6 163.00281 118.0 118 163.00832 40.0 40 164.00441 16.0 16 165.98254 12.0 12 165.99022 15.0 15 171.04478 13.0 13 172.05 8.0 8 178.04532 6.0 6 182.03865 8.0 8 184.05183 20.0 20 198.03452 7.0 7 211.03575 7.0 7 212.04613 16.0 16 239.03702 17.0 17 240.04329 7.0 7 267.02661 18.0 18 268.03604 1000.0 999 269.0397 170.0 170 270.0434 20.0 20 270.05319 5.0 5 283.05899 519.0 518 //