ACCESSION: MSBNK-RIKEN-PR310998
RECORD_TITLE: Eriodictyol; 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$NAME: Eriodictyol
CH$COMPOUND_CLASS: Flavanone O-glycosides
CH$FORMULA: C₁₅H₁₂O₆
CH$EXACT_MASS: 288.255
CH$SMILES: O=C2C=3C(O)=CC(O)=CC=3(OC(C=1C=CC(O)=C(O)C=1)C2)
CH$IUPAC: InChI=1S/C15H12O6/c16-8-4-11(19)15-12(20)6-13(21-14(15)5-8)7-1-2-9(17)10(18)3-7/h1-5,13,16-19H,6H2
CH$LINK: INCHIKEY SBHXYTNGIZCORC-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 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 5.35
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 289.07066

PK$SPLASH: splash10-0f79-0960000000-458d7f780b7a48ae95ff
PK$NUM_PEAK: 109
PK$PEAK: m/z int. rel.int.
  55.01845 30.0 4
  60.27408 17.0 2
  67.01676 22.0 3
  67.02348 21.0 3
  68.99434 36.0 5
  69.02836 44.0 6
  69.03378 61.0 8
  89.03378 45.0 6
  89.03944 142.0 18
  93.02878 26.0 3
  94.70054 18.0 2
  97.0257 43.0 5
  97.03519 34.0 4
  107.02757 20.0 3
  107.03785 23.0 3
  107.04638 87.0 11
  108.05535 20.0 3
  111.00146 25.0 3
  111.00578 72.0 9
  111.03067 25.0 3
  111.04211 21.0 3
  112.01024 27.0 3
  114.6497 40.0 5
  117.01665 20.0 3
  117.02611 74.0 9
  117.03371 354.0 45
  117.6545 18.0 2
  118.00486 22.0 3
  119.0429 39.0 5
  121.70365 22.0 3
  122.55789 24.0 3
  123.04682 96.0 12
  125.05258 33.0 4
  126.03442 35.0 4
  126.76325 18.0 2
  131.04518 17.0 2
  135.04079 322.0 41
  135.04608 174.0 22
  135.05765 36.0 5
  135.30524 17.0 2
  136.05371 73.0 9
  136.23157 38.0 5
  137.02217 31.0 4
  137.05682 48.0 6
  139.03531 59.0 7
  144.95364 25.0 3
  145.0275 639.0 81
  145.04242 30.0 4
  146.0296 38.0 5
  147.03445 28.0 4
  151.03683 57.0 7
  151.0428 37.0 5
  152.98691 30.0 4
  153.0174 4041.0 513
  154.00629 82.0 10
  154.0215 431.0 55
  155.01653 73.0 9
  155.04431 28.0 4
  155.41151 22.0 3
  161.56734 18.0 2
  162.9883 24.0 3
  163.02008 39.0 5
  163.03827 2855.0 362
  164.03842 412.0 52
  164.18738 17.0 2
  164.89055 26.0 3
  165.03282 27.0 3
  165.04034 51.0 6
  165.04837 29.0 4
  169.06268 23.0 3
  171.18976 23.0 3
  173.05055 32.0 4
  177.05594 32.0 4
  179.02641 88.0 11
  179.03714 171.0 22
  179.05183 20.0 3
  180.03796 45.0 6
  181.25032 23.0 3
  182.02806 22.0 3
  187.01166 25.0 3
  187.02876 61.0 8
  187.04282 119.0 15
  188.83633 20.0 3
  189.03391 18.0 2
  190.02626 25.0 3
  198.06067 30.0 4
  205.03989 25.0 3
  205.05037 17.0 2
  207.03061 22.0 3
  221.32275 32.0 4
  243.05977 20.0 3
  247.05338 20.0 3
  247.06978 18.0 2
  253.05344 17.0 2
  253.7294 28.0 4
  271.05872 100.0 13
  272.04401 28.0 4
  273.41101 26.0 3
  287.04407 151.0 19
  287.06168 44.0 6
  287.10468 17.0 2
  288.04245 18.0 2
  288.05801 27.0 3
  288.21884 21.0 3
  288.80261 30.0 4
  288.91385 17.0 2
  289.01782 23.0 3
  289.06808 7869.0 999
  289.1098 54.0 7
//