ACCESSION: MSBNK-RIKEN-PR310482
RECORD_TITLE: Flavanone; LC-ESI-QTOF; MS2
DATE: 2019.03.28
AUTHORS: Tetsuya Mori, Center for Sustainable Resource Science, RIKEN
LICENSE: CC BY-NC-SA
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$NAME: Flavanone
CH$COMPOUND_CLASS: Flavanone O-glycosides
CH$FORMULA: C₁₅H₁₂O₂
CH$EXACT_MASS: 224.259
CH$SMILES: O=C1CC(OC2=C1C=CC=C2)C1=CC=CC=C1
CH$IUPAC: InChI=1S/C15H12O2/c16-13-10-15(11-6-2-1-3-7-11)17-14-9-5-4-8-12(13)14/h1-9,15H,10H2
CH$LINK: INCHIKEY ZONYXWQDUYMKFB-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 POSITIVE
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 8.5
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 225.09101

PK$SPLASH: splash10-00b9-0970000000-9c5f6d7506f9ab31da67
PK$NUM_PEAK: 112
PK$PEAK: m/z int. rel.int.
  52.91697 19.0 3
  65.03166 19.0 3
  65.04037 151.0 25
  67.4681 17.0 3
  77.03397 24.0 4
  77.04039 25.0 4
  79.05296 18.0 3
  88.50744 33.0 5
  91.04549 15.0 2
  91.05114 57.0 9
  91.05503 29.0 5
  92.05731 25.0 4
  93.0318 130.0 21
  93.03699 80.0 13
  94.04046 18.0 3
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  102.96429 28.0 5
  103.0142 27.0 4
  103.05298 708.0 116
  104.05607 50.0 8
  105.03354 46.0 8
  105.05265 18.0 3
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  105.0742 47.0 8
  106.04337 35.0 6
  107.04747 32.0 5
  107.05418 25.0 4
  119.04488 40.0 7
  119.0537 59.0 10
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  121.0286 3992.0 656
  121.08319 20.0 3
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  122.04271 44.0 7
  122.07591 22.0 4
  122.75283 19.0 3
  123.03323 20.0 3
  124.08924 17.0 3
  124.62569 21.0 3
  124.99706 20.0 3
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  131.05334 359.0 59
  131.05853 121.0 20
  132.02592 26.0 4
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  132.0602 20.0 3
  133.04745 28.0 5
  137.22046 17.0 3
  139.80205 20.0 3
  147.03595 209.0 34
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  147.84279 20.0 3
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  179.08595 726.0 119
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  212.03987 20.0 3
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  223.06171 21.0 3
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  224.81636 18.0 3
  225.05643 35.0 6
  225.09096 6082.0 999
//