ACCESSION: MSBNK-RIKEN-PR302900
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$SPLASH: splash10-0udi-0900000000-18f6b260f56e37a49daf
PK$NUM_PEAK: 53
PK$PEAK: m/z int. rel.int.
  67.01665 22.0 22
  68.9959 13.0 13
  69.03018 7.0 7
  69.03532 5.0 5
  83.0107 9.0 9
  89.03867 72.0 72
  90.04278 9.0 9
  91.05309 8.0 8
  93.03656 11.0 11
  97.02283 6.0 6
  97.03076 12.0 12
  103.05316 12.0 12
  106.03973 8.0 8
  111.00451 13.0 13
  117.02226 10.0 10
  117.03203 153.0 153
  118.0385 19.0 19
  118.04544 6.0 6
  119.04823 10.0 10
  121.06106 11.0 11
  123.04506 25.0 25
  125.02313 9.0 9
  125.05795 16.0 16
  134.0363 42.0 42
  135.03673 6.0 6
  136.05023 15.0 15
  137.05838 31.0 31
  145.02689 210.0 210
  146.01947 6.0 6
  146.03021 38.0 38
  149.0459 15.0 15
  149.0583 97.0 97
  150.0618 22.0 22
  151.03278 8.0 8
  151.04114 10.0 10
  151.06673 11.0 11
  153.01749 1000.0 999
  153.05284 5.0 5
  154.01869 79.0 79
  162.03128 7.0 7
  162.03835 8.0 8
  163.03102 5.0 5
  169.06544 6.0 6
  177.05241 238.0 238
  178.05734 38.0 38
  179.0204 5.0 5
  179.03271 23.0 23
  213.06166 6.0 6
  215.06688 8.0 8
  242.0703 7.0 7
  270.05029 6.0 6
  285.06967 7.0 7
  287.04803 8.0 8
//