MassBank Record: PR307454

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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: PR307454
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-0930000000-309b03de6738dbe6c8fb PK$NUM_PEAK: 67 PK$PEAK: m/z int. rel.int. 65.00201 8.0 8 82.00361 41.0 41 94.00457 23.0 23 95.01056 34.0 34 106.00426 8.0 8 107.00881 6.0 6 109.99942 456.0 456 111.00857 11.0 11 115.05131 14.0 14 115.05894 15.0 15 119.01192 95.0 95 120.01715 16.0 16 120.99066 12.0 12 122.00049 37.0 37 135.00729 106.0 106 136.01096 6.0 6 137.99467 118.0 118 139.05406 108.0 108 140.0575 7.0 7 141.03194 6.0 6 141.04083 7.0 7 141.06253 6.0 6 143.04883 6.0 6 148.98782 9.0 9 153.03377 9.0 9 155.04855 9.0 9 156.06042 7.0 7 163.00291 1000.0 999 164.00412 74.0 74 164.01695 8.0 8 165.99014 385.0 385 166.9912 23.0 23 167.04855 22.0 22 167.05573 10.0 10 168.05336 10.0 10 169.02246 6.0 6 170.03172 7.0 7 171.04471 80.0 80 172.04845 25.0 25 178.03719 7.0 7 182.03964 11.0 11 183.03918 19.0 19 183.04547 9.0 9 184.04129 23.0 23 184.05128 110.0 110 184.05794 42.0 42 185.05911 20.0 20 190.99574 17.0 17 195.04546 57.0 57 196.05186 77.0 77 197.05322 15.0 15 198.03244 74.0 74 199.03732 6.0 6 211.04044 96.0 96 212.04449 62.0 62 223.02676 7.0 7 223.03995 38.0 38 224.04681 49.0 49 239.0338 162.0 162 240.04094 48.0 48 240.05075 11.0 11 241.03658 12.0 12 267.03162 95.0 95 268.0365 454.0 454 269.02539 8.0 8 269.04352 46.0 46 270.03436 9.0 9 //