ACCESSION: MSBNK-RIKEN-PR306572
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$SPLASH: splash10-053r-1900000000-89445d4085465d2ade85
PK$NUM_PEAK: 63
PK$PEAK: m/z int. rel.int.
  65.00302 34.0 34
  77.03943 48.0 48
  80.02414 284.0 284
  82.00622 43.0 43
  83.00988 43.0 43
  83.01464 43.0 43
  89.00423 59.0 59
  102.04424 78.0 78
  105.03099 35.0 35
  107.01136 80.0 80
  107.04631 44.0 44
  108.02014 1000.0 999
  109.02327 43.0 43
  115.05097 44.0 44
  124.01866 39.0 39
  129.03348 248.0 248
  130.03763 80.0 80
  131.01329 44.0 44
  132.02042 179.0 179
  132.25407 32.0 32
  133.02853 351.0 351
  134.03473 252.0 252
  134.0403 76.0 76
  135.03983 145.0 145
  135.04518 76.0 76
  136.01279 41.0 41
  136.01888 140.0 140
  136.04907 37.0 37
  137.01971 43.0 43
  137.04552 32.0 32
  139.05061 44.0 44
  141.03235 35.0 35
  142.04585 108.0 108
  143.04849 85.0 85
  145.03273 34.0 34
  146.03345 151.0 151
  150.9996 67.0 67
  156.05658 94.0 94
  157.57112 46.0 46
  158.03545 39.0 39
  159.03745 57.0 57
  163.01067 55.0 55
  164.01343 60.0 60
  170.04008 35.0 35
  171.03566 55.0 55
  171.04356 71.0 71
  172.04694 55.0 55
  173.02403 53.0 53
  174.04068 32.0 32
  178.04048 35.0 35
  179.04196 44.0 44
  182.03769 35.0 35
  183.04852 39.0 39
  187.03842 101.0 101
  196.04759 69.0 69
  197.02275 67.0 67
  197.06766 51.0 51
  211.03825 39.0 39
  212.04286 41.0 41
  213.04881 43.0 43
  229.05186 37.0 37
  286.03442 71.0 71
  301.06604 55.0 55
//