ACCESSION: MSBNK-RIKEN-PR302506
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$SPLASH: splash10-0f79-0960000000-7aed5df1bc826fb82a51
PK$NUM_PEAK: 53
PK$PEAK: m/z int. rel.int.
  67.01237 9.0 9
  79.05119 8.0 8
  79.0582 6.0 6
  83.01337 8.0 8
  89.03368 6.0 6
  89.03975 8.0 8
  89.04507 5.0 5
  90.04243 10.0 10
  93.03313 8.0 8
  95.04816 6.0 6
  107.04718 16.0 16
  111.0045 12.0 12
  111.00988 16.0 16
  115.05726 6.0 6
  117.02587 7.0 7
  117.03405 50.0 50
  117.03962 13.0 13
  118.03425 5.0 5
  125.02006 10.0 10
  135.03796 11.0 11
  135.0442 16.0 16
  137.05861 15.0 15
  145.01508 7.0 7
  145.02727 79.0 79
  151.03564 12.0 12
  152.98642 7.0 7
  153.01619 587.0 586
  154.01764 22.0 22
  154.02469 25.0 25
  155.0206 9.0 9
  161.06709 6.0 6
  163.03709 377.0 377
  164.03691 15.0 15
  164.04355 43.0 43
  164.05133 10.0 10
  179.03516 26.0 26
  180.0278 8.0 8
  183.64326 6.0 6
  187.03804 13.0 13
  187.04701 10.0 10
  190.02809 5.0 5
  194.03305 5.0 5
  205.04642 7.0 7
  205.06255 9.0 9
  253.05222 5.0 5
  271.04202 6.0 6
  271.06268 8.0 8
  272.06204 6.0 6
  287.05994 9.0 9
  288.06238 9.0 9
  288.99524 6.0 6
  289.02972 7.0 7
  289.06989 1000.0 999
//