MassBank Record: PR308792

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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: PR308792
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: Annotation level-1

CH$NAME: Wogonin CH$COMPOUND_CLASS: Flavanone O-glycosides 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 +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$CHROMATOGRAPHY: RETENTION_TIME 7.28 AC$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$FOCUSED_ION: PRECURSOR_M/Z 283.0612
PK$SPLASH: splash10-014i-0290000000-d69082fdb28787ff4429 PK$NUM_PEAK: 66 PK$PEAK: m/z int. rel.int. 65.00179 19.0 2 67.56754 24.0 3 80.99476 23.0 3 82.00818 39.0 5 94.00053 55.0 7 95.0094 27.0 3 95.01728 58.0 7 96.01623 22.0 3 110.00005 354.0 44 119.00906 40.0 5 120.01627 48.0 6 120.99456 60.0 7 127.05414 20.0 2 135.00632 66.0 8 136.98277 18.0 2 137.99388 21.0 3 137.99875 57.0 7 138.02214 20.0 2 139.05528 74.0 9 148.98318 18.0 2 148.99069 22.0 3 156.05026 23.0 3 161.99071 20.0 2 163.00261 976.0 121 164.00716 142.0 18 165.98863 357.0 44 167.04889 95.0 12 167.05884 19.0 2 169.03264 18.0 2 171.04604 45.0 6 171.27094 21.0 3 172.05133 56.0 7 178.03435 20.0 2 178.04373 39.0 5 182.0386 24.0 3 183.04176 19.0 2 184.05061 307.0 38 185.05119 27.0 3 186.05357 18.0 2 195.04129 38.0 5 196.05028 123.0 15 198.03246 307.0 38 199.02588 32.0 4 199.03481 19.0 2 211.03929 109.0 13 212.04337 67.0 8 212.57649 25.0 3 213.0518 22.0 3 223.04163 51.0 6 223.05104 19.0 2 224.04225 57.0 7 224.05504 42.0 5 226.01672 18.0 2 229.4417 18.0 2 239.03558 280.0 35 240.03041 20.0 2 240.04245 40.0 5 266.01978 20.0 2 267.02719 115.0 14 268.03613 8081.0 999 269.04099 1220.0 151 270.01944 24.0 3 270.04666 81.0 10 283.06061 4628.0 572 283.08112 26.0 3 283.10492 20.0 2 //