ACCESSION: MSBNK-RIKEN-PR303254
RECORD_TITLE: 2'-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$NAME: 2'-Hydroxyflavanone
CH$COMPOUND_CLASS: Flavanones
CH$FORMULA: C₁₅H₁₂O₃
CH$EXACT_MASS: 240.258
CH$SMILES: OC1=CC=CC=C1C1CC(=O)C2=CC=CC=C2O1
CH$IUPAC: InChI=1S/C15H12O3/c16-12-7-3-1-5-10(12)15-9-13(17)11-6-2-4-8-14(11)18-15/h1-8,15-16H,9H2
CH$LINK: INCHIKEY KZKWCKFDCPVDFJ-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 7.4505
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$SPLASH: splash10-00di-1900000000-6cef27aeb801aaf5b56d
PK$NUM_PEAK: 39
PK$PEAK: m/z int. rel.int.
  65.02316 8.0 8
  65.04224 29.0 29
  91.05171 19.0 19
  93.03285 214.0 214
  94.03683 5.0 5
  103.05237 21.0 21
  119.05041 8.0 8
  120.05251 7.0 7
  121.00194 12.0 12
  121.01214 15.0 15
  121.02856 1000.0 999
  121.04478 5.0 5
  122.02518 12.0 12
  122.033 65.0 65
  123.03273 6.0 6
  123.03744 8.0 8
  128.06647 5.0 5
  129.02896 7.0 7
  147.0489 8.0 8
  151.05341 8.0 8
  152.061 14.0 14
  152.0659 5.0 5
  153.07207 7.0 7
  157.07236 8.0 8
  159.0666 8.0 8
  165.07286 6.0 6
  167.08739 8.0 8
  167.09325 7.0 7
  172.08653 6.0 6
  177.06276 6.0 6
  177.07724 6.0 6
  181.05911 9.0 9
  181.06496 17.0 17
  184.0607 5.0 5
  195.07588 13.0 13
  198.06393 6.0 6
  199.07397 17.0 17
  208.04932 5.0 5
  226.05394 5.0 5
//