ACCESSION: MSBNK-RIKEN-PR302906
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$SPLASH: splash10-0udr-5900000000-06813ab53e16dbd62180
PK$NUM_PEAK: 77
PK$PEAK: m/z int. rel.int.
  63.02216 18.0 18
  65.03493 39.0 39
  65.03813 17.0 17
  67.01425 81.0 81
  68.99445 29.0 29
  68.99988 122.0 122
  69.03335 66.0 66
  69.03979 16.0 16
  78.04676 19.0 19
  78.99385 17.0 17
  79.0237 19.0 19
  79.05374 30.0 30
  79.0602 25.0 25
  83.00938 26.0 26
  84.01742 17.0 17
  89.02252 22.0 22
  89.03579 372.0 372
  89.04187 487.0 487
  90.04099 66.0 66
  90.04851 18.0 18
  91.03776 17.0 17
  91.05469 67.0 67
  92.99456 36.0 36
  93.03326 53.0 53
  94.03963 44.0 44
  97.01861 28.0 28
  97.02505 58.0 58
  97.03443 117.0 117
  98.02751 23.0 23
  101.04456 34.0 34
  105.02949 29.0 29
  105.03769 22.0 22
  106.0372 18.0 18
  107.01268 61.0 61
  107.02819 27.0 27
  111.00276 62.0 62
  111.00967 18.0 18
  115.04662 59.0 59
  117.0302 172.0 172
  117.03516 173.0 173
  119.0118 18.0 18
  120.14808 36.0 36
  122.03266 111.0 111
  123.04976 28.0 28
  124.01626 19.0 19
  125.01696 28.0 28
  125.44735 16.0 16
  127.0536 35.0 35
  128.06691 16.0 16
  131.05394 27.0 27
  133.03026 23.0 23
  134.03435 292.0 292
  135.03796 58.0 58
  136.04886 50.0 50
  139.04877 22.0 22
  140.04716 19.0 19
  141.06609 25.0 25
  141.07016 58.0 58
  145.03056 34.0 34
  149.06339 211.0 211
  151.05276 28.0 28
  153.01654 1000.0 999
  154.01566 73.0 73
  154.02715 84.0 84
  155.02188 31.0 31
  155.03198 32.0 32
  156.03569 17.0 17
  158.03395 49.0 49
  160.05553 16.0 16
  161.01593 23.0 23
  162.03445 29.0 29
  168.06157 39.0 39
  169.04713 21.0 21
  169.0616 17.0 17
  179.03421 44.0 44
  266.98657 18.0 18
  271.04105 20.0 20
//