ACCESSION: MSBNK-RIKEN-PR302500
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$SPLASH: splash10-0fri-7900000000-ef415b19b74acf24cf12
PK$NUM_PEAK: 36
PK$PEAK: m/z int. rel.int.
  63.01985 70.0 70
  67.02215 90.0 90
  68.99802 132.0 132
  69.00224 54.0 54
  69.03144 82.0 82
  69.0351 126.0 126
  79.01514 50.0 50
  80.05915 52.0 52
  87.0072 58.0 58
  89.01255 46.0 46
  89.02601 32.0 32
  89.03699 1000.0 999
  93.03339 92.0 92
  97.02246 60.0 60
  97.02869 40.0 40
  98.0312 104.0 104
  107.0433 54.0 54
  108.05071 72.0 72
  111.00764 36.0 36
  117.02513 120.0 120
  117.0357 250.0 250
  123.02911 96.0 96
  123.03822 50.0 50
  124.01674 70.0 70
  127.05348 136.0 136
  135.03806 206.0 206
  136.05061 40.0 40
  139.04768 46.0 46
  145.02621 106.0 106
  152.99194 46.0 46
  153.01396 642.0 641
  153.02325 264.0 264
  153.45547 80.0 80
  154.02133 40.0 40
  155.04865 46.0 46
  155.48155 36.0 36
//