ACCESSION: MSBNK-RIKEN-PR303235
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$SPLASH: splash10-00di-2900000000-f8a5edc854f7f52d39f2
PK$NUM_PEAK: 39
PK$PEAK: m/z int. rel.int.
  65.03476 16.0 16
  65.03922 29.0 29
  65.0439 21.0 21
  66.04273 5.0 5
  67.88871 6.0 6
  91.05489 24.0 24
  93.02415 34.0 34
  93.03117 131.0 131
  93.03882 40.0 40
  94.03915 20.0 20
  94.04631 6.0 6
  104.96807 5.0 5
  121.00039 23.0 23
  121.00838 25.0 25
  121.02857 1000.0 999
  122.03255 91.0 91
  123.02735 18.0 18
  147.03987 11.0 11
  147.05157 6.0 6
  151.04562 7.0 7
  152.03671 6.0 6
  152.05826 37.0 37
  152.06766 15.0 15
  153.05869 14.0 14
  153.0746 7.0 7
  154.06879 17.0 17
  165.06976 9.0 9
  178.07549 8.0 8
  181.06117 20.0 20
  181.07054 14.0 14
  182.06271 17.0 17
  185.05011 6.0 6
  195.07191 12.0 12
  196.08708 6.0 6
  197.06302 8.0 8
  199.06888 7.0 7
  215.89061 6.0 6
  223.07503 16.0 16
  223.09033 11.0 11
//