MassBank Record: PR307450



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

ACCESSION: PR307450
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: splash10-03xr-0920000000-85483a0a2be2100890ce PK$NUM_PEAK: 82 PK$PEAK: m/z int. rel.int. 63.0207 5.0 5 67.02012 6.0 6 78.08801 9.0 9 82.00199 10.0 10 82.00972 12.0 12 91.01669 6.0 6 91.9865 7.0 7 95.00949 27.0 27 95.01657 9.0 9 109.99866 337.0 337 111.00336 36.0 36 112.00547 9.0 9 115.05588 25.0 25 119.00304 5.0 5 119.01264 84.0 84 120.99037 13.0 13 121.99938 22.0 22 134.00101 12.0 12 134.18654 7.0 7 135.00867 108.0 108 136.00768 6.0 6 137.026 5.0 5 137.99493 138.0 138 138.99083 6.0 6 139.05421 87.0 87 139.06505 13.0 13 140.06044 24.0 24 140.06934 5.0 5 142.04327 11.0 11 145.02454 5.0 5 148.97993 5.0 5 149.99297 12.0 12 152.06161 5.0 5 153.03079 5.0 5 155.04671 5.0 5 155.05557 5.0 5 156.04817 6.0 6 156.05835 5.0 5 163.00327 1000.0 999 163.01997 14.0 14 164.00682 46.0 46 165.98958 360.0 360 166.98761 5.0 5 166.99715 18.0 18 167.05087 19.0 19 168.06032 21.0 21 171.03995 26.0 26 171.04744 40.0 40 172.05231 7.0 7 173.05586 11.0 11 180.06271 5.0 5 181.02225 6.0 6 182.02684 6.0 6 183.04024 11.0 11 184.04272 48.0 48 184.05087 162.0 162 185.05203 29.0 29 190.27037 5.0 5 193.01491 6.0 6 195.04309 53.0 53 196.05034 75.0 75 196.08081 6.0 6 197.02522 8.0 8 197.05812 16.0 16 198.03001 52.0 52 211.03844 50.0 50 212.04166 33.0 33 212.0573 7.0 7 223.03952 29.0 29 223.04926 17.0 17 224.03966 28.0 28 224.04848 30.0 30 238.10651 5.0 5 239.03346 124.0 124 240.04227 56.0 56 240.39944 8.0 8 266.01901 11.0 11 267.02811 101.0 101 268.0351 409.0 409 269.02362 6.0 6 269.0401 65.0 65 270.04089 6.0 6 //

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