ACCESSION: MSBNK-RIKEN-PR302531
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$SPLASH: splash10-004i-0890000000-18fa6e42c160b32718d3
PK$NUM_PEAK: 42
PK$PEAK: m/z int. rel.int.
  65.03794 9.0 9
  77.03539 6.0 6
  91.05977 6.0 6
  93.03301 37.0 37
  93.03963 7.0 7
  94.03854 6.0 6
  103.04307 7.0 7
  103.05419 83.0 83
  105.0332 12.0 12
  107.04729 5.0 5
  119.04652 11.0 11
  121.02824 504.0 503
  122.03207 48.0 48
  131.03241 6.0 6
  131.0486 142.0 142
  132.05499 11.0 11
  147.04507 103.0 103
  148.04265 8.0 8
  153.0687 9.0 9
  165.06847 7.0 7
  176.00963 6.0 6
  177.06731 11.0 11
  178.07755 71.0 71
  179.06462 7.0 7
  179.0843 136.0 136
  180.09056 19.0 19
  180.09981 7.0 7
  181.05524 8.0 8
  181.06853 20.0 20
  182.06789 21.0 21
  183.02538 7.0 7
  183.08623 9.0 9
  197.09622 14.0 14
  207.08047 65.0 65
  208.07709 7.0 7
  210.06696 200.0 200
  211.07094 25.0 25
  212.05774 6.0 6
  212.07335 10.0 10
  225.0683 9.0 9
  225.09091 1000.0 999
  225.13293 9.0 9
//