ACCESSION: MSBNK-RIKEN-PR309441
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: Annotation level-1

CH$NAME: Hesperetin
CH$COMPOUND_CLASS: Flavanone O-glycosides
CH$FORMULA: C₁₆H₁₄O₆
CH$EXACT_MASS: 302.282
CH$SMILES: COC1=CC=C(C=C1O)C1CC(=O)C2=C(O1)C=C(O)C=C2O
CH$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$CHROMATOGRAPHY: CAPILLARY_VOLTAGE +3.00 kV
AC$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 6.17
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 301.07176

PK$SPLASH: splash10-0udi-0976000000-233edcf8c01090a631d9
PK$NUM_PEAK: 170
PK$PEAK: m/z int. rel.int.
  65.00322 51.0 5
  66.0024 23.0 2
  72.18081 23.0 2
  72.69151 27.0 3
  74.24355 18.0 2
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  80.03028 23.0 2
  83.00745 69.0 7
  83.01257 206.0 20
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  94.07324 20.0 2
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  108.01016 20.0 2
  108.01944 483.0 47
  108.99016 30.0 3
  108.99575 21.0 2
  115.05348 25.0 2
  120.0224 29.0 3
  121.0266 29.0 3
  122.00169 35.0 3
  124.0079 24.0 2
  125.0229 789.0 77
  126.02488 48.0 5
  126.03143 25.0 2
  127.90752 40.0 4
  129.032 18.0 2
  133.02692 66.0 6
  134.03624 718.0 70
  135.03716 76.0 7
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  136.01575 1218.0 119
  136.0437 21.0 2
  137.01987 150.0 15
  138.34116 42.0 4
  139.02177 18.0 2
  145.03464 33.0 3
  146.03363 57.0 6
  148.0471 37.0 4
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  150.02461 27.0 3
  151.00237 1299.0 127
  151.99673 18.0 2
  152.00795 73.0 7
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  154.03528 41.0 4
  158.03691 289.0 28
  159.03285 45.0 4
  159.04282 23.0 2
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  165.0025 23.0 2
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  301.07095 10243.0 999
  301.11145 19.0 2
//