ACCESSION: MSBNK-RIKEN-PR302888
RECORD_TITLE: Hesperetin; 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$NAME: Hesperetin
CH$COMPOUND_CLASS: 4'-O-methylated flavonoids
CH$FORMULA: C₁₆H₁₄O₆
CH$EXACT_MASS: 302.282
CH$SMILES: COC1=C(O)C=C(C=C1)[C@@H]1CC(=O)C2=C(O)C=C(O)C=C2O1
CH$IUPAC: InChI=1S/C16H14O6/c1-21-13-3-2-8(4-10(13)18)14-7-12(20)16-11(19)5-9(17)6-15(16)22-14/h2-6,14,17-19H,7H2,1H3/t14-/m0/s1
CH$LINK: INCHIKEY AIONOLUJZLIMTK-AWEZNQCLSA-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 6.156734
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 303.0863146

PK$SPLASH: splash10-0udi-0905000000-d0d15a4697e9e2287060
PK$NUM_PEAK: 48
PK$PEAK: m/z int. rel.int.
  89.03444 13.0 13
  89.03957 28.0 28
  106.03889 8.0 8
  111.00128 5.0 5
  117.03248 53.0 53
  118.03346 9.0 9
  125.05454 6.0 6
  134.03815 8.0 8
  137.05986 15.0 15
  145.02698 89.0 89
  145.06267 8.0 8
  146.02496 6.0 6
  149.05751 23.0 23
  149.06592 18.0 18
  150.065 6.0 6
  151.03395 6.0 6
  153.01723 565.0 564
  153.05283 16.0 16
  154.02089 41.0 41
  154.03247 6.0 6
  155.02286 6.0 6
  162.01823 5.0 5
  165.16203 6.0 6
  175.0779 6.0 6
  177.01904 5.0 5
  177.05342 530.0 529
  178.05598 52.0 52
  179.02182 20.0 20
  179.03557 99.0 99
  179.06273 12.0 12
  180.03355 5.0 5
  180.04196 7.0 7
  185.73441 6.0 6
  193.08185 6.0 6
  201.0567 29.0 29
  215.06248 7.0 7
  219.05846 7.0 7
  219.06918 8.0 8
  225.03284 6.0 6
  229.03409 6.0 6
  243.05803 5.0 5
  261.0787 8.0 8
  285.07333 34.0 34
  286.11493 6.0 6
  287.06247 7.0 7
  303.01791 11.0 11
  303.04944 8.0 8
  303.08557 1000.0 999
//