ACCESSION: MSBNK-RIKEN-PR303292
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$SPLASH: splash10-0uei-0900000000-49f3d980389bf5d8bfd9
PK$NUM_PEAK: 79
PK$PEAK: m/z int. rel.int.
  68.98267 7.0 7
  71.46564 5.0 5
  76.64209 6.0 6
  77.03729 48.0 48
  77.04276 23.0 23
  79.05504 22.0 22
  81.02212 8.0 8
  81.03325 177.0 177
  82.03615 20.0 20
  83.01745 9.0 9
  91.05234 20.0 20
  93.04108 8.0 8
  94.04749 5.0 5
  102.04478 11.0 11
  103.03408 13.0 13
  103.05367 1000.0 999
  104.05745 68.0 68
  104.97067 5.0 5
  107.04881 13.0 13
  107.05427 7.0 7
  108.05369 9.0 9
  108.72165 6.0 6
  108.97301 8.0 8
  108.98515 6.0 6
  109.01731 13.0 13
  109.02464 69.0 69
  109.02953 214.0 214
  115.05201 5.0 5
  117.07202 8.0 8
  118.04301 5.0 5
  128.06323 49.0 49
  129.07175 10.0 10
  131.04861 618.0 617
  132.05232 90.0 90
  133.02711 5.0 5
  135.0421 5.0 5
  136.98994 6.0 6
  136.99774 9.0 9
  137.02277 703.0 702
  138.01865 12.0 12
  138.0257 17.0 17
  138.03487 9.0 9
  139.02684 23.0 23
  139.03297 15.0 15
  143.08165 11.0 11
  151.04941 18.0 18
  152.04747 20.0 20
  152.061 60.0 60
  153.04553 8.0 8
  153.05939 13.0 13
  153.06702 28.0 28
  158.07184 13.0 13
  159.07697 17.0 17
  163.03976 14.0 14
  164.03564 10.0 10
  165.06863 54.0 54
  166.05585 5.0 5
  166.07576 31.0 31
  167.067 6.0 6
  167.08374 37.0 37
  169.06938 13.0 13
  170.06894 7.0 7
  171.07637 33.0 33
  171.98508 7.0 7
  176.05447 16.0 16
  176.06148 10.0 10
  177.07091 44.0 44
  178.08356 9.0 9
  179.07555 6.0 6
  181.05609 7.0 7
  181.06699 14.0 14
  194.06303 6.0 6
  195.07271 15.0 15
  195.08397 34.0 34
  197.06915 12.0 12
  223.07239 16.0 16
  223.08537 8.0 8
  224.0687 5.0 5
  224.07933 6.0 6
//