ACCESSION: MSBNK-RIKEN-PR303268
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$SPLASH: splash10-0uei-1900000000-7894946d2d20c9c97f65
PK$NUM_PEAK: 91
PK$PEAK: m/z int. rel.int.
  69.00194 7.0 7
  76.93616 6.0 6
  77.03472 6.0 6
  77.04102 47.0 47
  81.0252 33.0 33
  81.03368 246.0 246
  81.95824 6.0 6
  82.02361 9.0 9
  82.03226 5.0 5
  82.0387 12.0 12
  82.06766 6.0 6
  82.14991 6.0 6
  82.37739 5.0 5
  84.74344 8.0 8
  91.05328 12.0 12
  102.93607 5.0 5
  103.03573 5.0 5
  103.0543 1000.0 999
  104.02041 9.0 9
  104.05589 103.0 103
  104.06938 10.0 10
  105.03729 20.0 20
  105.06575 9.0 9
  105.07362 8.0 8
  106.03442 8.0 8
  106.12771 6.0 6
  107.0467 25.0 25
  109.01501 33.0 33
  109.02859 193.0 193
  115.05102 6.0 6
  128.05128 6.0 6
  128.05794 6.0 6
  129.06474 15.0 15
  129.07156 15.0 15
  129.07884 7.0 7
  131.0085 10.0 10
  131.03537 15.0 15
  131.0486 449.0 449
  132.05148 34.0 34
  133.05414 11.0 11
  135.02579 6.0 6
  136.01881 5.0 5
  136.99832 8.0 8
  137.0233 666.0 665
  138.02435 34.0 34
  138.03119 13.0 13
  142.53183 6.0 6
  143.07831 5.0 5
  143.08585 22.0 22
  143.0943 6.0 6
  145.02455 6.0 6
  151.05161 16.0 16
  151.06046 10.0 10
  152.0558 43.0 43
  152.06377 37.0 37
  153.06068 14.0 14
  153.07027 57.0 57
  154.07249 8.0 8
  155.08595 9.0 9
  155.44504 7.0 7
  163.0376 33.0 33
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  166.05977 9.0 9
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  166.08292 17.0 17
  167.06993 6.0 6
  167.07976 49.0 49
  167.09778 6.0 6
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  185.05547 6.0 6
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  194.07207 7.0 7
  195.06793 7.0 7
  195.0802 26.0 26
  199.9781 9.0 9
  223.07114 18.0 18
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  240.0706 5.0 5
//