ACCESSION: MSBNK-RIKEN-PR303262
RECORD_TITLE: 6-Hydroxyflavanone; 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$NAME: 6-Hydroxyflavanone
CH$COMPOUND_CLASS: Flavanones
CH$FORMULA: C₁₅H₁₂O₃
CH$EXACT_MASS: 240.258
CH$SMILES: OC1=CC2=C(OC(CC2=O)C2=CC=CC=C2)C=C1
CH$IUPAC: InChI=1S/C15H12O3/c16-11-6-7-14-12(8-11)13(17)9-15(18-14)10-4-2-1-3-5-10/h1-8,15-16H,9H2
CH$LINK: INCHIKEY XYHWPQUEOOBIOW-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 7.174033
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 241.0859207

PK$SPLASH: splash10-000f-0950000000-194f4e5e9805596e5001
PK$NUM_PEAK: 59
PK$PEAK: m/z int. rel.int.
  53.03598 5.0 5
  81.02631 11.0 11
  81.03471 39.0 39
  103.05367 194.0 194
  104.0585 15.0 15
  105.06772 7.0 7
  108.0582 6.0 6
  109.02798 51.0 51
  119.04697 8.0 8
  128.06198 6.0 6
  129.07196 13.0 13
  131.04849 437.0 437
  132.03088 10.0 10
  132.05226 51.0 51
  135.04796 14.0 14
  136.01265 10.0 10
  137.00703 7.0 7
  137.0224 607.0 606
  138.01701 12.0 12
  138.0276 33.0 33
  139.03185 6.0 6
  141.07199 5.0 5
  147.04433 8.0 8
  147.05171 5.0 5
  151.60075 5.0 5
  152.06061 21.0 21
  153.06604 5.0 5
  158.07036 55.0 55
  159.07251 5.0 5
  163.03951 50.0 50
  163.05118 5.0 5
  164.04008 17.0 17
  164.0504 6.0 6
  165.06837 16.0 16
  166.07246 11.0 11
  167.08136 16.0 16
  167.09106 25.0 25
  168.09001 12.0 12
  171.08072 7.0 7
  177.06775 5.0 5
  178.07347 6.0 6
  181.06471 7.0 7
  185.09409 16.0 16
  193.59425 5.0 5
  195.08194 82.0 82
  196.08568 11.0 11
  199.06509 15.0 15
  199.0748 56.0 56
  201.08427 8.0 8
  206.07304 7.0 7
  213.08995 23.0 23
  223.05156 5.0 5
  223.07565 101.0 101
  224.07999 25.0 25
  226.05739 8.0 8
  239.07059 15.0 15
  240.07608 7.0 7
  241.0537 11.0 11
  241.08557 1000.0 999
//