ACCESSION: MSBNK-RIKEN-PR306616
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$SPLASH: splash10-0540-1900000000-1010f80c82387c75660c
PK$NUM_PEAK: 59
PK$PEAK: m/z int. rel.int.
  65.00113 356.0 356
  65.00757 48.0 48
  80.02404 227.0 227
  80.02826 158.0 158
  81.02483 38.0 38
  81.0293 37.0 37
  83.1846 65.0 65
  89.00115 38.0 38
  94.0077 38.0 38
  96.02034 38.0 38
  103.04752 52.0 52
  107.01227 227.0 227
  107.04732 37.0 37
  108.0201 1000.0 999
  109.02728 96.0 96
  117.02686 40.0 40
  117.035 35.0 35
  119.01208 52.0 52
  119.04727 69.0 69
  129.02995 140.0 140
  130.03584 40.0 40
  130.04688 46.0 46
  133.0269 396.0 396
  133.03491 98.0 98
  134.03545 550.0 549
  135.04234 754.0 753
  136.01352 81.0 81
  136.04524 44.0 44
  137.01233 40.0 40
  137.02724 81.0 81
  139.04927 58.0 58
  141.03323 50.0 50
  145.02136 62.0 62
  145.02684 121.0 121
  145.03372 73.0 73
  146.03644 98.0 98
  152.01167 38.0 38
  158.03455 90.0 90
  159.04507 96.0 96
  168.05872 40.0 40
  169.02618 38.0 38
  170.03105 44.0 44
  171.04536 54.0 54
  174.02933 52.0 52
  175.03558 40.0 40
  181.07472 79.0 79
  183.0464 79.0 79
  195.96042 38.0 38
  197.0298 50.0 50
  197.05583 42.0 42
  198.02513 58.0 58
  198.03195 56.0 56
  199.03839 173.0 173
  201.06059 35.0 35
  209.01828 58.0 58
  215.04311 54.0 54
  226.03535 38.0 38
  241.09496 35.0 35
  243.02637 56.0 56
//