ACCESSION: MSBNK-RIKEN-PR302882
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$SPLASH: splash10-0udr-5900000000-9afc6afec3a0788847cd
PK$NUM_PEAK: 80
PK$PEAK: m/z int. rel.int.
  65.03645 42.0 42
  66.0483 31.0 31
  67.01343 57.0 57
  67.02021 39.0 39
  68.99726 36.0 36
  69.00238 38.0 38
  69.0327 84.0 84
  69.03713 58.0 58
  76.82244 35.0 35
  77.04382 26.0 26
  78.03429 35.0 35
  78.04465 39.0 39
  83.00781 42.0 42
  83.01501 70.0 70
  89.02074 20.0 20
  89.03763 556.0 555
  89.04267 238.0 238
  90.02753 29.0 29
  90.03923 75.0 75
  91.05367 54.0 54
  92.99822 46.0 46
  93.03008 31.0 31
  93.07002 23.0 23
  94.04224 54.0 54
  96.01437 29.0 29
  96.63902 20.0 20
  97.03058 90.0 90
  97.65932 19.0 19
  103.05351 17.0 17
  105.03486 22.0 22
  106.0355 20.0 20
  106.04169 19.0 19
  107.02808 46.0 46
  107.04292 20.0 20
  110.03407 69.0 69
  110.03976 18.0 18
  111.00821 48.0 48
  114.02305 26.0 26
  114.04353 24.0 24
  116.39203 17.0 17
  117.0266 163.0 163
  117.03603 97.0 97
  117.07026 19.0 19
  118.03939 49.0 49
  118.06786 19.0 19
  121.02739 29.0 29
  124.75964 17.0 17
  131.04117 30.0 30
  133.0276 43.0 43
  134.02103 19.0 19
  134.03618 287.0 287
  136.05667 18.0 18
  137.02666 104.0 104
  137.06412 42.0 42
  139.05074 75.0 75
  139.05939 20.0 20
  140.05783 23.0 23
  145.00774 33.0 33
  145.01604 16.0 16
  146.0341 31.0 31
  147.05127 22.0 22
  149.05208 28.0 28
  149.06473 24.0 24
  151.06337 36.0 36
  152.07089 19.0 19
  153.0002 43.0 43
  153.0184 1000.0 999
  154.02417 91.0 91
  155.0191 20.0 20
  155.02414 41.0 41
  155.11215 17.0 17
  160.05528 38.0 38
  161.02438 23.0 23
  177.05568 32.0 32
  179.03232 23.0 23
  180.03865 24.0 24
  186.07083 22.0 22
  197.07132 23.0 23
  223.04344 26.0 26
  287.08435 26.0 26
//