ACCESSION: MSBNK-RIKEN-PR302484
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: registered in RIKEN PlaSMA

CH$NAME: Flavanone
CH$COMPOUND_CLASS: Flavanones
CH$FORMULA: C₁₅H₁₂O₂
CH$EXACT_MASS: 224.259
CH$SMILES: O=C1CC(OC2=CC=CC=C12)C1=CC=CC=C1
CH$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 8.504216
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 225.0910061

PK$SPLASH: splash10-00b9-0980000000-b76baac478afc9e2ea4f
PK$NUM_PEAK: 52
PK$PEAK: m/z int. rel.int.
  65.04037 25.0 25
  88.50744 5.0 5
  91.05114 9.0 9
  93.0318 21.0 21
  93.03699 13.0 13
  103.05298 116.0 116
  104.05607 8.0 8
  105.03354 8.0 8
  105.0742 8.0 8
  106.04337 6.0 6
  107.04747 5.0 5
  119.04488 7.0 7
  119.0537 10.0 10
  121.01109 9.0 9
  121.0286 656.0 655
  122.03287 52.0 52
  122.04271 7.0 7
  131.04358 77.0 77
  131.05334 59.0 59
  131.05853 20.0 20
  132.04988 15.0 15
  147.03595 34.0 34
  147.04675 72.0 72
  148.0504 9.0 9
  152.05943 5.0 5
  153.06061 8.0 8
  166.07697 6.0 6
  170.09404 6.0 6
  175.35059 7.0 7
  178.04401 5.0 5
  178.0714 24.0 24
  178.07988 52.0 52
  178.08743 14.0 14
  179.05154 6.0 6
  179.07805 42.0 42
  179.08595 119.0 119
  180.08769 11.0 11
  181.06543 29.0 29
  183.06891 7.0 7
  183.08138 13.0 13
  195.08434 5.0 5
  197.09502 8.0 8
  207.07713 62.0 62
  207.08926 20.0 20
  208.07971 19.0 19
  208.69522 6.0 6
  210.06844 292.0 292
  211.06467 16.0 16
  211.07651 16.0 16
  223.07942 12.0 12
  225.05643 6.0 6
  225.09096 1000.0 999
//