ACCESSION: MSBNK-RIKEN-PR302495
RECORD_TITLE: Flavanone; 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$NAME: Flavanone
CH$COMPOUND_CLASS: Flavanones
CH$FORMULA: C₁₅H₁₂O₂
CH$EXACT_MASS: 224.259
CH$SMILES: O=C1CC(OC2=CC=CC=C12)C1=CC=CC=C1
CH$IUPAC: InChI=1S/C15H12O2/c16-13-10-15(11-6-2-1-3-7-11)17-14-9-5-4-8-12(13)14/h1-9,15H,10H2
CH$LINK: INCHIKEY ZONYXWQDUYMKFB-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 8.504216
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 225.0910061

PK$SPLASH: splash10-00di-1900000000-4eaadf6de2be5dfeab69
PK$NUM_PEAK: 72
PK$PEAK: m/z int. rel.int.
  65.03436 14.0 14
  65.03898 63.0 63
  77.0362 69.0 69
  79.05735 24.0 24
  91.05396 6.0 6
  92.25143 6.0 6
  93.02792 65.0 65
  93.03448 143.0 143
  94.03834 6.0 6
  95.04604 6.0 6
  101.03379 10.0 10
  103.01776 12.0 12
  103.04308 43.0 43
  103.05447 256.0 256
  104.05829 29.0 29
  104.06298 19.0 19
  104.74651 6.0 6
  105.07064 12.0 12
  107.03754 6.0 6
  119.04703 14.0 14
  119.33465 8.0 8
  120.99171 11.0 11
  121.01101 47.0 47
  121.02828 1000.0 999
  122.02938 56.0 56
  122.03859 13.0 13
  127.05361 7.0 7
  129.03209 8.0 8
  129.03749 9.0 9
  131.03658 12.0 12
  131.04692 142.0 142
  132.04651 14.0 14
  132.06296 8.0 8
  133.0538 7.0 7
  141.06963 9.0 9
  147.03955 20.0 20
  147.0463 16.0 16
  147.05202 5.0 5
  148.0481 12.0 12
  151.04706 6.0 6
  153.07149 18.0 18
  154.0824 36.0 36
  155.08678 11.0 11
  164.06447 6.0 6
  165.06708 15.0 15
  166.08327 7.0 7
  176.05728 6.0 6
  177.05365 8.0 8
  177.0676 9.0 9
  178.01692 6.0 6
  178.07593 291.0 291
  179.0751 56.0 56
  179.08505 91.0 91
  179.09283 36.0 36
  180.09764 16.0 16
  181.04004 5.0 5
  181.05049 18.0 18
  181.06296 102.0 102
  181.13017 6.0 6
  182.05806 8.0 8
  182.07079 60.0 60
  182.89203 10.0 10
  193.06956 13.0 13
  205.07251 8.0 8
  206.46831 5.0 5
  207.07979 35.0 35
  207.08763 25.0 25
  210.06804 167.0 167
  211.06425 22.0 22
  211.07674 15.0 15
  223.07071 6.0 6
  225.08545 10.0 10
//