ACCESSION: MSBNK-RIKEN-PR302547
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$SPLASH: splash10-000i-9500000000-93e8f6b7a1e9192ce6cc
PK$NUM_PEAK: 46
PK$PEAK: m/z int. rel.int.
  64.02441 29.0 29
  67.02139 43.0 43
  68.99003 23.0 23
  68.99662 71.0 71
  69.0019 18.0 18
  69.03204 57.0 57
  69.03888 22.0 22
  77.03987 82.0 82
  79.05256 31.0 31
  83.01592 80.0 80
  88.94614 34.0 34
  89.03905 1000.0 999
  90.04022 150.0 150
  90.50365 18.0 18
  91.11618 22.0 22
  92.99678 24.0 24
  93.0315 27.0 27
  97.02289 25.0 25
  97.02956 32.0 32
  97.03556 38.0 38
  103.04874 49.0 49
  108.05067 26.0 26
  115.05204 31.0 31
  117.02516 85.0 85
  117.03361 88.0 88
  117.43025 18.0 18
  118.04076 43.0 43
  123.04354 27.0 27
  124.04895 55.0 55
  125.02056 28.0 28
  127.05717 18.0 18
  134.03667 31.0 31
  135.04282 63.0 63
  139.05617 30.0 30
  145.026 22.0 22
  145.03311 18.0 18
  151.05548 24.0 24
  152.0656 49.0 49
  153.01149 156.0 156
  153.02159 144.0 144
  155.0119 64.0 64
  159.03917 55.0 55
  165.0148 29.0 29
  289.06226 51.0 51
  289.07892 80.0 80
  289.08585 30.0 30
//