MassBank Record: PR307447

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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: PR307447
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: splash10-03di-4900000000-e90a5e03f849bb1e2510 PK$NUM_PEAK: 44 PK$PEAK: m/z int. rel.int. 51.02462 51.0 51 51.27671 45.0 45 63.01905 60.0 60 65.00015 136.0 136 65.00414 116.0 116 66.01102 156.0 156 68.99308 47.0 47 68.99765 151.0 151 69.99889 40.0 40 77.00298 45.0 45 79.02094 45.0 45 82.00414 332.0 332 83.00677 42.0 42 91.01451 62.0 62 91.02147 40.0 40 92.99289 56.0 56 95.00857 51.0 51 95.01315 89.0 89 96.98705 51.0 51 101.04714 45.0 45 107.00954 45.0 45 110.00014 1000.0 999 111.0077 149.0 149 115.05442 47.0 47 120.01577 40.0 40 135.00684 227.0 227 136.9792 45.0 45 137.99576 62.0 62 139.04637 62.0 62 139.0545 388.0 388 140.05745 127.0 127 141.03004 65.0 65 141.06084 53.0 53 142.03561 87.0 87 145.0274 49.0 49 154.03639 40.0 40 162.99933 47.0 47 163.00969 376.0 376 165.99156 45.0 45 167.04736 85.0 85 169.0363 45.0 45 171.0502 45.0 45 183.04622 53.0 53 239.0209 40.0 40 //