ACCESSION: MSBNK-RIKEN-PR306578
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$SPLASH: splash10-0udi-0958000000-d2ac7087c21d9917dc59
PK$NUM_PEAK: 56
PK$PEAK: m/z int. rel.int.
  80.02669 8.0 8
  83.01196 13.0 13
  107.01305 22.0 22
  108.02069 83.0 83
  120.0238 5.0 5
  125.02309 59.0 59
  126.02164 5.0 5
  134.03461 52.0 52
  135.04349 32.0 32
  136.01486 125.0 125
  137.0201 6.0 6
  149.05894 12.0 12
  151.00154 118.0 118
  151.01227 7.0 7
  152.00786 15.0 15
  158.03471 24.0 24
  164.00974 272.0 272
  165.0143 27.0 27
  173.061 9.0 9
  174.03125 60.0 60
  175.03484 13.0 13
  176.04663 6.0 6
  185.02179 7.0 7
  188.05049 9.0 9
  191.07118 9.0 9
  197.06041 6.0 6
  199.03825 55.0 55
  200.04665 35.0 35
  201.01804 60.0 60
  202.02722 19.0 19
  213.05659 7.0 7
  214.06047 23.0 23
  215.0316 27.0 27
  215.06886 6.0 6
  216.04123 19.0 19
  217.05214 10.0 10
  227.04102 10.0 10
  233.08026 6.0 6
  239.06891 7.0 7
  240.03943 14.0 14
  240.07747 6.0 6
  241.04684 33.0 33
  242.05719 102.0 102
  243.03099 8.0 8
  243.06326 6.0 6
  244.05676 6.0 6
  257.08011 44.0 44
  258.05151 23.0 23
  258.09259 6.0 6
  259.06137 12.0 12
  268.03555 11.0 11
  283.05405 24.0 24
  285.0387 17.0 17
  286.04926 115.0 115
  287.04724 33.0 33
  301.0701 1000.0 999
//