ACCESSION: MSBNK-RIKEN-PR302924
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$SPLASH: splash10-0udi-0900000000-2e1e354599f67831d182
PK$NUM_PEAK: 57
PK$PEAK: m/z int. rel.int.
  85.03273 6.0 6
  89.03276 12.0 12
  89.0394 56.0 56
  91.04831 6.0 6
  93.0285 6.0 6
  106.04093 5.0 5
  110.0312 6.0 6
  110.03998 6.0 6
  111.00195 8.0 8
  111.00876 12.0 12
  111.05206 7.0 7
  117.02626 31.0 31
  117.03227 83.0 83
  117.03805 44.0 44
  118.0332 13.0 13
  122.04155 5.0 5
  123.04887 24.0 24
  125.05834 10.0 10
  129.07971 6.0 6
  134.02469 9.0 9
  134.03481 16.0 16
  134.04218 7.0 7
  135.01024 8.0 8
  137.05669 27.0 27
  137.06508 17.0 17
  145.02934 191.0 191
  145.06174 5.0 5
  146.03027 20.0 20
  149.04977 30.0 30
  149.06169 83.0 83
  150.05501 6.0 6
  150.06093 14.0 14
  151.0383 15.0 15
  151.07767 14.0 14
  153.01735 1000.0 999
  154.00761 18.0 18
  154.01852 55.0 55
  154.02669 41.0 41
  155.01805 18.0 18
  155.02411 6.0 6
  156.02753 6.0 6
  162.03845 6.0 6
  166.02357 13.0 13
  177.01595 6.0 6
  177.03224 8.0 8
  177.05067 192.0 192
  177.07565 9.0 9
  178.05023 5.0 5
  178.05983 10.0 10
  179.03134 26.0 26
  200.04706 8.0 8
  204.03958 8.0 8
  219.06506 13.0 13
  228.03342 8.0 8
  270.06357 6.0 6
  287.05109 18.0 18
  303.0705 10.0 10
//