ACCESSION: MSBNK-RIKEN-PR306595
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$SPLASH: splash10-0a5i-1900000000-3c03eb68f4209b1a6478
PK$NUM_PEAK: 53
PK$PEAK: m/z int. rel.int.
  66.00746 36.0 36
  80.01967 62.0 62
  80.02604 189.0 189
  83.00842 80.0 80
  83.01466 131.0 131
  93.03026 32.0 32
  93.03468 96.0 96
  96.01492 48.0 48
  107.00645 88.0 88
  107.01539 301.0 301
  108.0104 66.0 66
  108.02029 1000.0 999
  109.01818 42.0 42
  109.02544 129.0 129
  115.04768 42.0 42
  119.0155 40.0 40
  119.05116 40.0 40
  124.01296 42.0 42
  129.03468 38.0 38
  130.04123 46.0 46
  132.02119 44.0 44
  133.02585 420.0 420
  134.03635 528.0 527
  134.29756 36.0 36
  135.03728 267.0 267
  135.04393 382.0 382
  136.0162 147.0 147
  136.04753 110.0 110
  143.04982 44.0 44
  144.04817 66.0 66
  145.02347 44.0 44
  151.00343 211.0 211
  153.02843 94.0 94
  158.03215 40.0 40
  161.04501 60.0 60
  170.03369 46.0 46
  170.04552 52.0 52
  171.0463 48.0 48
  173.02513 62.0 62
  174.02368 82.0 82
  175.04007 62.0 62
  176.03993 42.0 42
  181.03532 92.0 92
  183.03821 125.0 125
  185.05771 46.0 46
  188.05061 36.0 36
  197.06174 36.0 36
  198.02118 40.0 40
  198.03677 76.0 76
  200.04465 42.0 42
  201.01422 44.0 44
  215.01886 44.0 44
  227.03212 40.0 40
//