ACCESSION: MSBNK-RIKEN-PR309235
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: Annotation level-1

CH$NAME: Eriodictyol-7-O-glucoside
CH$COMPOUND_CLASS: Flavonol O-glycosides
CH$FORMULA: C₂₁H₂₂O₁₁
CH$EXACT_MASS: 450.396
CH$SMILES: O=C3C4=C(O)C=C(OC1OC(CO)C(O)C(O)C1(O))C=C4(OC(C=2C=CC(O)=C(O)C=2)C3)
CH$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$CHROMATOGRAPHY: CAPILLARY_VOLTAGE +3.00 kV
AC$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 4.08
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 449.10894

PK$SPLASH: splash10-000i-0690000000-818f15814109167f9570
PK$NUM_PEAK: 88
PK$PEAK: m/z int. rel.int.
  64.99999 22.0 3
  79.8831 18.0 2
  83.01116 43.0 5
  107.00843 47.0 6
  107.01522 27.0 3
  108.01967 42.0 5
  125.02119 108.0 13
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  134.80746 23.0 3
  135.04295 1555.0 192
  135.06261 20.0 2
  136.03291 20.0 2
  136.04643 230.0 28
  137.02386 29.0 4
  137.04298 25.0 3
  139.10158 18.0 2
  140.04411 27.0 3
  140.44258 38.0 5
  149.01997 22.0 3
  150.86443 24.0 3
  151.00203 4273.0 527
  151.02142 37.0 5
  151.1657 21.0 3
  151.40131 18.0 2
  151.99521 20.0 2
  152.009 437.0 54
  152.16383 20.0 2
  153.00624 125.0 15
  158.59787 24.0 3
  160.25577 19.0 2
  161.01624 59.0 7
  165.0097 21.0 3
  165.02089 45.0 6
  166.01111 42.0 5
  175.00212 395.0 49
  175.01639 25.0 3
  176.43747 25.0 3
  177.02441 73.0 9
  179.03403 18.0 2
  181.662 25.0 3
  182.12947 31.0 4
  183.04367 23.0 3
  191.62128 27.0 3
  193.01785 88.0 11
  193.87645 21.0 3
  199.03691 25.0 3
  201.78622 33.0 4
  202.0255 29.0 4
  205.02095 40.0 5
  205.80536 33.0 4
  212.03506 18.0 2
  217.01866 25.0 3
  219.48363 22.0 3
  224.09587 26.0 3
  230.88339 25.0 3
  242.06125 22.0 3
  252.16197 23.0 3
  258.04465 44.0 5
  269.03287 19.0 2
  269.04495 47.0 6
  269.60651 20.0 2
  270.06128 31.0 4
  284.02719 41.0 5
  284.03427 18.0 2
  285.04471 168.0 21
  286.03143 19.0 2
  286.04422 72.0 9
  286.05981 18.0 2
  287.02963 21.0 3
  287.05441 8103.0 999
  288.00314 18.0 2
  288.05676 1603.0 198
  289.06595 302.0 37
  290.06378 20.0 2
  295.03662 25.0 3
  298.0589 27.0 3
  311.06335 63.0 8
  313.05814 18.0 2
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  329.07138 27.0 3
  335.0621 21.0 3
  342.06458 20.0 2
  387.47318 29.0 4
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  447.07693 96.0 12
  448.07724 44.0 5
  448.10565 68.0 8
  449.10379 882.0 109
//