ACCESSION: MSBNK-RIKEN-PR306187
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$SMILES: OC1=CC(O)=C2C(=O)CC(OC2=C1)C1=CC(O)=C(O)C=C1
CH$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
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 NEGATIVE
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$CHROMATOGRAPHY: CAPILLARY_VOLTAGE -2.75 kV
AC$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 5.340183
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 287.05611164783

PK$SPLASH: splash10-000i-1900000000-c50a392955c1ee97ce79
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
  63.02293 13.0 13
  64.99929 21.0 21
  65.00391 19.0 19
  79.0534 12.0 12
  83.01708 19.0 19
  83.66668 24.0 24
  89.03893 56.0 56
  91.04533 12.0 12
  93.04186 20.0 20
  95.01221 12.0 12
  106.04272 36.0 36
  107.0146 17.0 17
  107.04651 40.0 40
  108.01501 32.0 32
  109.05202 12.0 12
  117.03391 49.0 49
  130.04443 16.0 16
  134.0336 282.0 282
  134.04112 146.0 146
  135.0435 1000.0 999
  136.04318 19.0 19
  136.04982 12.0 12
//