ACCESSION: MSBNK-RIKEN-PR303274
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$SPLASH: splash10-000f-0950000000-5b2dea1dd0bf6659252c
PK$NUM_PEAK: 52
PK$PEAK: m/z int. rel.int.
  77.03848 13.0 13
  79.05617 7.0 7
  81.0348 25.0 25
  103.05326 215.0 215
  104.05778 24.0 24
  105.03246 7.0 7
  105.03796 6.0 6
  105.06841 6.0 6
  105.07394 8.0 8
  107.03493 7.0 7
  107.05096 11.0 11
  109.02763 67.0 67
  127.05463 5.0 5
  128.06609 7.0 7
  131.02628 8.0 8
  131.0484 358.0 358
  132.04808 36.0 36
  132.05424 30.0 30
  136.01334 12.0 12
  137.02243 571.0 570
  138.00719 5.0 5
  138.02481 36.0 36
  153.07014 22.0 22
  158.06905 30.0 30
  158.07874 19.0 19
  163.03763 46.0 46
  163.04555 16.0 16
  164.0499 5.0 5
  165.06767 18.0 18
  166.0721 11.0 11
  167.08252 27.0 27
  167.0912 11.0 11
  170.07082 8.0 8
  171.07423 19.0 19
  177.06767 28.0 28
  185.05919 7.0 7
  185.09874 7.0 7
  195.07985 93.0 93
  196.08495 22.0 22
  199.07721 81.0 81
  200.07976 9.0 9
  202.85793 5.0 5
  213.08606 37.0 37
  223.06686 29.0 29
  223.07796 78.0 78
  224.07831 15.0 15
  226.06499 10.0 10
  239.06425 6.0 6
  240.07422 7.0 7
  241.0537 12.0 12
  241.08554 1000.0 999
  241.12895 6.0 6
//