ACCESSION: MSBNK-RIKEN-PR306554
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$SPLASH: splash10-0udi-0977000000-81cfad353864d9154252
PK$NUM_PEAK: 74
PK$PEAK: m/z int. rel.int.
  83.00745 7.0 7
  83.01257 20.0 20
  107.01247 29.0 29
  108.01944 47.0 47
  125.0229 77.0 77
  133.02692 6.0 6
  134.03624 70.0 70
  135.03716 7.0 7
  135.04439 11.0 11
  136.01575 119.0 119
  137.01987 15.0 15
  146.03363 6.0 6
  149.05978 11.0 11
  151.00237 127.0 127
  152.00795 7.0 7
  152.01376 6.0 6
  153.00964 6.0 6
  158.03691 28.0 28
  161.03084 5.0 5
  164.00919 274.0 274
  165.01477 21.0 21
  165.02167 8.0 8
  172.04901 16.0 16
  173.02109 15.0 15
  173.05869 33.0 33
  174.03009 80.0 80
  175.03841 20.0 20
  176.04301 6.0 6
  185.02206 15.0 15
  186.06387 9.0 9
  187.03674 10.0 10
  188.03706 6.0 6
  188.04617 9.0 9
  198.02995 7.0 7
  199.03719 56.0 56
  200.0098 8.0 8
  200.04312 21.0 21
  200.0533 7.0 7
  201.0162 59.0 59
  202.01964 7.0 7
  202.03046 7.0 7
  203.02576 8.0 8
  213.05244 19.0 19
  214.06445 12.0 12
  215.03412 30.0 30
  215.06001 9.0 9
  215.07068 6.0 6
  216.04059 10.0 10
  217.03641 9.0 9
  217.04968 15.0 15
  218.05061 11.0 11
  224.05109 8.0 8
  226.06499 6.0 6
  227.03291 21.0 21
  227.04626 12.0 12
  233.08284 11.0 11
  239.06871 6.0 6
  240.03749 17.0 17
  241.05298 40.0 40
  242.05408 115.0 115
  243.03357 16.0 16
  243.05518 19.0 19
  257.08139 48.0 48
  258.05093 45.0 45
  258.07578 6.0 6
  259.05402 11.0 11
  267.03189 10.0 10
  268.03421 10.0 10
  283.05881 54.0 54
  285.04367 18.0 18
  286.03906 43.0 43
  286.04816 119.0 119
  287.05048 36.0 36
  301.07095 1000.0 999
//