ACCESSION: MSBNK-RIKEN-PR302518
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$SPLASH: splash10-0udi-0900000000-ffda651ea044d911b245
PK$NUM_PEAK: 41
PK$PEAK: m/z int. rel.int.
  68.99783 7.0 7
  79.05453 6.0 6
  81.03429 11.0 11
  89.0216 8.0 8
  89.03724 33.0 33
  93.03419 8.0 8
  93.03928 7.0 7
  97.02828 24.0 24
  107.04507 13.0 13
  111.006 29.0 29
  111.01357 10.0 10
  111.04411 28.0 28
  117.0191 7.0 7
  117.03312 148.0 148
  118.0375 13.0 13
  123.03871 17.0 17
  123.04501 23.0 23
  124.0453 6.0 6
  125.02507 6.0 6
  129.06549 5.0 5
  135.0444 177.0 177
  136.05173 8.0 8
  137.06485 8.0 8
  145.02777 188.0 188
  146.03421 29.0 29
  152.97232 6.0 6
  153.01802 1000.0 999
  154.02034 94.0 94
  155.02376 21.0 21
  159.03827 6.0 6
  159.04819 10.0 10
  160.05168 7.0 7
  163.0378 231.0 231
  164.04533 15.0 15
  177.05653 11.0 11
  179.02475 11.0 11
  179.03798 17.0 17
  201.06055 7.0 7
  237.04918 6.0 6
  289.06741 10.0 10
  289.07602 8.0 8
//