ACCESSION: MSBNK-RIKEN-PR306600
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$SMILES: COC1=C(O)C=C(C=C1)C1CC(=O)C2=C(O)C=C(O)C=C2O1
CH$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
CH$LINK: INCHIKEY AIONOLUJZLIMTK-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 NEGATIVE
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$CHROMATOGRAPHY: CAPILLARY_VOLTAGE -2.75 kV
AC$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 6.167617
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 301.07176174783

PK$SPLASH: splash10-0udi-0967000000-8b1d2e969d610ac72276
PK$NUM_PEAK: 70
PK$PEAK: m/z int. rel.int.
  80.02541 10.0 10
  83.01247 5.0 5
  107.01311 16.0 16
  108.01942 66.0 66
  124.00935 5.0 5
  125.02054 31.0 31
  125.02614 40.0 40
  126.0266 10.0 10
  130.04184 7.0 7
  134.03584 108.0 108
  135.03644 6.0 6
  135.0437 12.0 12
  136.01518 127.0 127
  137.01765 14.0 14
  149.05984 11.0 11
  151.00168 158.0 158
  152.00839 24.0 24
  158.03154 9.0 9
  158.03845 20.0 20
  159.0397 5.0 5
  160.01576 7.0 7
  160.02466 5.0 5
  161.01624 5.0 5
  164.00903 321.0 321
  165.01352 21.0 21
  171.03748 7.0 7
  172.05411 12.0 12
  173.06032 11.0 11
  174.02898 56.0 56
  175.03651 11.0 11
  187.04282 14.0 14
  188.04604 11.0 11
  199.03984 80.0 80
  200.04404 34.0 34
  201.01996 71.0 71
  201.04666 7.0 7
  202.01822 11.0 11
  202.02806 8.0 8
  203.0322 6.0 6
  213.05791 7.0 7
  214.06363 21.0 21
  215.03642 43.0 43
  215.07219 13.0 13
  216.04033 31.0 31
  217.05119 31.0 31
  224.04539 8.0 8
  225.05217 10.0 10
  227.0338 20.0 20
  233.0809 7.0 7
  240.03691 14.0 14
  240.04875 9.0 9
  241.04643 24.0 24
  242.05769 123.0 123
  243.05879 12.0 12
  257.04602 9.0 9
  257.07092 24.0 24
  257.08313 32.0 32
  258.05316 32.0 32
  259.05353 6.0 6
  268.02841 7.0 7
  268.03772 6.0 6
  269.03915 5.0 5
  283.0611 30.0 30
  284.0665 8.0 8
  285.03207 12.0 12
  285.04684 11.0 11
  286.04822 140.0 140
  287.04865 23.0 23
  299.05023 6.0 6
  301.06927 1000.0 999
//