ACCESSION: MSBNK-RIKEN-PR302530
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: registered in RIKEN PlaSMA

CH$NAME: Eriodictyol
CH$COMPOUND_CLASS: Flavanones
CH$FORMULA: C₁₅H₁₂O₆
CH$EXACT_MASS: 288.255
CH$SMILES: OC1=CC(O)=C2C(=O)C[C@H](OC2=C1)C1=CC(O)=C(O)C=C1
CH$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/t13-/m0/s1
CH$LINK: INCHIKEY SBHXYTNGIZCORC-ZDUSSCGKSA-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 5.349916
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 289.0706646

PK$SPLASH: splash10-0f79-0960000000-c959f2be1d0c1d9d811f
PK$NUM_PEAK: 44
PK$PEAK: m/z int. rel.int.
  63.01975 5.0 5
  67.02121 9.0 9
  69.03478 6.0 6
  79.05463 6.0 6
  89.02512 8.0 8
  89.0394 30.0 30
  107.04808 6.0 6
  107.05355 6.0 6
  111.0078 10.0 10
  111.04415 10.0 10
  117.0208 6.0 6
  117.03207 46.0 46
  117.04224 5.0 5
  118.03728 10.0 10
  123.0438 29.0 29
  135.02835 5.0 5
  135.04445 63.0 63
  136.04803 18.0 18
  139.03697 7.0 7
  145.02849 75.0 75
  146.03133 5.0 5
  147.03114 7.0 7
  153.01808 584.0 583
  154.02263 39.0 39
  155.02606 7.0 7
  159.04543 6.0 6
  163.0387 374.0 374
  164.02687 5.0 5
  164.04153 31.0 31
  179.03448 67.0 67
  179.0479 6.0 6
  187.03854 13.0 13
  187.04555 12.0 12
  189.04724 5.0 5
  205.04095 7.0 7
  205.05054 9.0 9
  206.04771 5.0 5
  225.06078 6.0 6
  256.40283 5.0 5
  271.05896 15.0 15
  287.05768 10.0 10
  288.05127 8.0 8
  289.00482 6.0 6
  289.07224 1000.0 999
//