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MassBank Record: PR302864

Hesperetin; LC-ESI-QTOF; MS2

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: PR302864
RECORD_TITLE: Hesperetin; LC-ESI-QTOF; MS2
DATE: 2019.03.28
AUTHORS: Tetsuya Mori, Center for Sustainable Resource Science, RIKEN
LICENSE: CC BY-SA NC
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$SPLASH: splash10-0udi-0905000000-7ca6013bcc0d20e8e631
PK$NUM_PEAK: 35
PK$PEAK: m/z int. rel.int.
  89.03435 9.0 9
  89.04124 6.0 6
  93.03134 5.0 5
  97.02927 9.0 9
  115.50365 6.0 6
  117.03249 63.0 63
  118.035 11.0 11
  134.03636 20.0 20
  137.05916 15.0 15
  145.01361 5.0 5
  145.02954 88.0 88
  149.05113 13.0 13
  149.05698 32.0 32
  151.03966 9.0 9
  153.01677 576.0 575
  153.05072 6.0 6
  154.02118 48.0 48
  155.02092 13.0 13
  160.05759 6.0 6
  177.05286 459.0 459
  178.05702 34.0 34
  179.0302 113.0 113
  180.03009 14.0 14
  180.03818 11.0 11
  193.08607 5.0 5
  201.0607 11.0 11
  205.05165 5.0 5
  210.58835 5.0 5
  219.0625 14.0 14
  259.3168 5.0 5
  262.08499 8.0 8
  285.07819 15.0 15
  287.05743 6.0 6
  303.03055 6.0 6
  303.08401 1000.0 999
//

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