ACCESSION: MSBNK-RIKEN-PR302481
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$SMILES: OC[C@H]1O[C@@H](OC2=CC(O)=C3C(=O)CC(OC3=C2)C2=CC(O)=C(O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O
CH$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/t14?,16-,18-,19+,20-,21-/m1/s1
CH$LINK: INCHIKEY RAFHNDRXYHOLSH-RGHIGTIISA-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 4.092834
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 451.123488

PK$SPLASH: splash10-000i-0390000000-3273ffe428a0f5032805
PK$NUM_PEAK: 47
PK$PEAK: m/z int. rel.int.
  123.04414 21.0 21
  137.01733 8.0 8
  137.05507 6.0 6
  145.03128 15.0 15
  153.01724 252.0 252
  154.01085 9.0 9
  154.02095 6.0 6
  154.02811 10.0 10
  155.00406 5.0 5
  163.03705 128.0 128
  163.0489 14.0 14
  164.03868 14.0 14
  164.04552 8.0 8
  165.01198 8.0 8
  165.0396 13.0 13
  167.03613 9.0 9
  177.02142 6.0 6
  179.03607 17.0 17
  187.04013 12.0 12
  197.05005 8.0 8
  211.79993 7.0 7
  217.09776 6.0 6
  229.42905 7.0 7
  231.02875 19.0 19
  236.00316 5.0 5
  241.08237 9.0 9
  253.04688 6.0 6
  259.05624 6.0 6
  271.05319 6.0 6
  271.06339 6.0 6
  271.07303 7.0 7
  272.05814 17.0 17
  288.05121 9.0 9
  288.54306 6.0 6
  289.02612 7.0 7
  289.03635 17.0 17
  289.0701 1000.0 999
  289.99588 6.0 6
  290.05136 23.0 23
  290.07318 198.0 198
  291.07776 21.0 21
  301.06427 15.0 15
  314.06906 15.0 15
  331.07462 6.0 6
  341.33514 7.0 7
  451.07281 19.0 19
  451.12598 64.0 64
//