ACCESSION: MSBNK-RIKEN-PR303280
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$SPLASH: splash10-0uei-0900000000-d3bd5100b15a5cb00a42
PK$NUM_PEAK: 90
PK$PEAK: m/z int. rel.int.
  53.61649 7.0 7
  55.01829 7.0 7
  65.03915 7.0 7
  68.99201 5.0 5
  75.63334 7.0 7
  77.0359 26.0 26
  77.04165 46.0 46
  79.05594 6.0 6
  80.05302 6.0 6
  81.01634 10.0 10
  81.03065 44.0 44
  81.03511 150.0 150
  81.12136 6.0 6
  82.03892 5.0 5
  91.06001 19.0 19
  93.03143 6.0 6
  102.04655 6.0 6
  103.00056 6.0 6
  103.01738 5.0 5
  103.04104 24.0 24
  103.05421 1000.0 999
  104.05141 26.0 26
  104.06062 36.0 36
  105.03004 9.0 9
  105.06886 9.0 9
  107.05244 9.0 9
  109.00783 6.0 6
  109.02848 268.0 268
  110.03371 11.0 11
  115.05421 16.0 16
  117.03514 10.0 10
  127.05305 8.0 8
  128.0592 17.0 17
  128.06572 17.0 17
  129.07106 13.0 13
  129.07825 6.0 6
  130.07231 5.0 5
  131.03391 8.0 8
  131.04822 352.0 352
  131.07906 5.0 5
  131.90067 7.0 7
  132.03601 6.0 6
  132.04445 15.0 15
  132.05388 21.0 21
  135.02756 6.0 6
  135.04486 15.0 15
  136.82642 6.0 6
  136.98689 7.0 7
  137.0237 659.0 658
  138.02687 106.0 106
  139.03224 23.0 23
  141.07126 30.0 30
  143.03957 6.0 6
  143.08484 9.0 9
  143.09196 5.0 5
  151.05916 9.0 9
  152.03625 8.0 8
  152.06302 79.0 79
  153.06519 6.0 6
  153.07101 13.0 13
  157.06711 15.0 15
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  159.07466 6.0 6
  161.71967 8.0 8
  162.98688 8.0 8
  163.03908 8.0 8
  165.05917 15.0 15
  165.07031 75.0 75
  165.0874 13.0 13
  166.065 12.0 12
  166.07411 37.0 37
  166.08286 23.0 23
  167.08087 13.0 13
  167.08986 45.0 45
  170.07108 8.0 8
  171.08455 11.0 11
  172.07578 6.0 6
  177.06631 11.0 11
  177.07303 22.0 22
  178.05827 8.0 8
  185.09308 6.0 6
  188.26961 6.0 6
  195.07887 22.0 22
  196.09152 5.0 5
  197.06105 7.0 7
  197.06903 8.0 8
  203.44165 6.0 6
  208.04584 6.0 6
  223.07356 29.0 29
  226.05464 5.0 5
//