ACCESSION: MSBNK-RIKEN-PR306185
RECORD_TITLE: Eriodictyol-7-O-glucoside; 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$NAME: Eriodictyol-7-O-glucoside
CH$COMPOUND_CLASS: Flavonoid-7-O-glycosides
CH$FORMULA: C₂₁H₂₂O₁₁
CH$EXACT_MASS: 450.396
CH$SMILES: OCC1OC(OC2=CC(O)=C3C(=O)CC(OC3=C2)C2=CC(O)=C(O)C=C2)C(O)C(O)C1O
CH$IUPAC: InChI=1S/C21H22O11/c22-7-16-18(27)19(28)20(29)21(32-16)30-9-4-12(25)17-13(26)6-14(31-15(17)5-9)8-1-2-10(23)11(24)3-8/h1-5,14,16,18-25,27-29H,6-7H2
CH$LINK: INCHIKEY RAFHNDRXYHOLSH-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 4.0848
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 449.10893504783

PK$SPLASH: splash10-000i-0900000000-856bfbd4d0a49ebfedd4
PK$NUM_PEAK: 44
PK$PEAK: m/z int. rel.int.
  65.00077 22.0 22
  65.00508 11.0 11
  77.0416 6.0 6
  79.0526 9.0 9
  81.03603 14.0 14
  83.01321 84.0 84
  84.0118 5.0 5
  93.03605 16.0 16
  103.01544 7.0 7
  105.03299 6.0 6
  107.01241 209.0 209
  107.04894 11.0 11
  108.01831 52.0 52
  109.02638 13.0 13
  119.00912 6.0 6
  125.02028 19.0 19
  131.01237 68.0 68
  133.02003 8.0 8
  133.02591 20.0 20
  134.00305 5.0 5
  134.0374 30.0 30
  135.0442 1000.0 999
  136.0047 5.0 5
  136.01413 6.0 6
  136.04729 129.0 129
  137.01872 6.0 6
  137.02499 7.0 7
  137.04924 14.0 14
  151.00063 245.0 245
  152.00055 15.0 15
  152.00966 38.0 38
  153.0033 5.0 5
  160.0106 5.0 5
  165.0204 9.0 9
  182.03619 9.0 9
  182.04697 7.0 7
  183.04251 6.0 6
  187.12753 6.0 6
  189.98578 6.0 6
  198.03093 7.0 7
  199.04292 11.0 11
  201.05823 9.0 9
  217.05093 7.0 7
  284.03055 12.0 12
//