ACCESSION: MSBNK-RIKEN-PR302876
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$SPLASH: splash10-0udi-0900000000-fc1b2b0909403daac70e
PK$NUM_PEAK: 47
PK$PEAK: m/z int. rel.int.
  67.01572 18.0 18
  68.99628 6.0 6
  69.03611 9.0 9
  89.03907 37.0 37
  89.04718 5.0 5
  90.04273 9.0 9
  103.05533 8.0 8
  111.00848 19.0 19
  117.0329 151.0 151
  118.03749 18.0 18
  119.04887 8.0 8
  119.05399 8.0 8
  121.06893 10.0 10
  123.04039 26.0 26
  125.02251 7.0 7
  125.05738 16.0 16
  127.04519 6.0 6
  131.04636 5.0 5
  134.03624 34.0 34
  135.04158 8.0 8
  136.0547 6.0 6
  137.0538 10.0 10
  137.06223 17.0 17
  137.07034 9.0 9
  145.00584 8.0 8
  145.0285 206.0 206
  146.02933 11.0 11
  146.03796 13.0 13
  149.05867 126.0 126
  150.06413 10.0 10
  151.03946 8.0 8
  152.99265 8.0 8
  153.01836 1000.0 999
  153.04942 16.0 16
  154.02324 94.0 94
  155.0265 23.0 23
  159.0381 6.0 6
  159.04726 6.0 6
  177.05545 191.0 191
  178.06264 30.0 30
  179.0338 42.0 42
  183.04839 9.0 9
  187.05038 6.0 6
  242.05244 6.0 6
  242.06723 6.0 6
  270.04892 8.0 8
  287.05515 9.0 9
//