ACCESSION: MSBNK-RIKEN-PR302930
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$SPLASH: splash10-0udr-6900000000-b7e2c6a0b213177c2a07
PK$NUM_PEAK: 59
PK$PEAK: m/z int. rel.int.
  67.01771 97.0 97
  68.99656 146.0 146
  69.00269 26.0 26
  69.02815 46.0 46
  69.03405 29.0 29
  78.04536 113.0 113
  79.01682 30.0 30
  79.18741 30.0 30
  83.01627 35.0 35
  88.02509 23.0 23
  88.98048 49.0 49
  89.03272 149.0 149
  89.03916 502.0 501
  89.04406 166.0 166
  90.04181 62.0 62
  90.04847 35.0 35
  91.05037 31.0 31
  92.05905 22.0 22
  92.68885 18.0 18
  93.03347 127.0 127
  94.02751 37.0 37
  96.01804 26.0 26
  97.02254 22.0 22
  105.03165 50.0 50
  105.03799 35.0 35
  106.0372 24.0 24
  106.04482 44.0 44
  107.16467 19.0 19
  111.04301 27.0 27
  115.05762 19.0 19
  116.05788 28.0 28
  117.0292 63.0 63
  117.03706 202.0 202
  117.14035 19.0 19
  118.0358 87.0 87
  119.04802 19.0 19
  122.03759 65.0 65
  124.03832 21.0 21
  126.02815 46.0 46
  128.05539 24.0 24
  128.07603 20.0 20
  134.02545 30.0 30
  134.03519 158.0 158
  135.01192 19.0 19
  136.05421 54.0 54
  137.06335 65.0 65
  139.02551 34.0 34
  139.05547 28.0 28
  145.03203 95.0 95
  146.03693 19.0 19
  149.06003 27.0 27
  149.82092 38.0 38
  151.05476 28.0 28
  153.01833 1000.0 999
  154.02449 83.0 83
  157.02797 23.0 23
  167.04726 58.0 58
  169.06938 46.0 46
  303.08139 145.0 145
//