ACCESSION: MSBNK-RIKEN-PR310485
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: Flavanone 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 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 4.09
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 451.12349

PK$SPLASH: splash10-000i-0390000000-beecfd00027a13d19f25
PK$NUM_PEAK: 50
PK$PEAK: m/z int. rel.int.
  123.04414 73.0 21
  137.01733 27.0 8
  137.05507 22.0 6
  145.03128 52.0 15
  153.01724 859.0 252
  154.01085 29.0 8
  154.02095 21.0 6
  154.02811 33.0 10
  155.00406 18.0 5
  163.03705 438.0 128
  163.0489 47.0 14
  163.0692 17.0 5
  164.03868 48.0 14
  164.04552 27.0 8
  165.01198 27.0 8
  165.0396 45.0 13
  167.03613 29.0 8
  177.02142 19.0 6
  179.03607 58.0 17
  187.04013 41.0 12
  197.05005 26.0 8
  211.79993 23.0 7
  217.09776 19.0 6
  229.42905 25.0 7
  231.02875 64.0 19
  236.00316 18.0 5
  241.08237 30.0 9
  253.04688 22.0 6
  259.05624 20.0 6
  271.05319 22.0 6
  271.06339 21.0 6
  271.07303 23.0 7
  272.05814 59.0 17
  287.06259 17.0 5
  288.05121 29.0 8
  288.54306 20.0 6
  289.02612 24.0 7
  289.03635 59.0 17
  289.0701 3411.0 999
  289.99588 22.0 6
  290.05136 77.0 23
  290.07318 676.0 198
  291.07776 71.0 21
  301.06427 50.0 15
  314.06906 51.0 15
  331.07462 20.0 6
  341.33514 25.0 7
  450.11877 17.0 5
  451.07281 65.0 19
  451.12598 219.0 64
//