ACCESSION: MSBNK-RIKEN-PR303295
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$SPLASH: splash10-0udi-3900000000-2d641def57a41e6d78a3
PK$NUM_PEAK: 37
PK$PEAK: m/z int. rel.int.
  53.04055 60.0 60
  68.9954 68.0 68
  69.00115 52.0 52
  77.03031 55.0 55
  77.03946 422.0 422
  77.8929 30.0 30
  81.03171 290.0 290
  82.0352 59.0 59
  89.03759 30.0 30
  89.95333 43.0 43
  102.04736 44.0 44
  102.53703 30.0 30
  103.05315 1000.0 999
  103.064 32.0 32
  104.05556 87.0 87
  104.21584 34.0 34
  108.0161 36.0 36
  109.03149 77.0 77
  115.05239 66.0 66
  127.04253 68.0 68
  128.05658 48.0 48
  131.04863 43.0 43
  137.02411 62.0 62
  138.02708 36.0 36
  141.0656 44.0 44
  150.04742 60.0 60
  151.05489 82.0 82
  151.06297 37.0 37
  152.04659 37.0 37
  152.06035 75.0 75
  153.06129 50.0 50
  164.06465 48.0 48
  165.05449 52.0 52
  165.07387 201.0 201
  177.06807 48.0 48
  178.08611 75.0 75
  197.06627 41.0 41
//