ACCESSION: MSBNK-RIKEN-PR302539
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$SPLASH: splash10-0gw0-0960000000-f2a05d7c473951acd2f3
PK$NUM_PEAK: 52
PK$PEAK: m/z int. rel.int.
  55.01981 13.0 13
  61.02641 13.0 13
  65.55836 15.0 15
  85.03322 19.0 19
  111.00692 66.0 66
  127.04373 11.0 11
  135.04179 17.0 17
  137.02744 22.0 22
  137.06023 65.0 65
  139.03844 10.0 10
  144.98981 9.0 9
  145.02869 27.0 27
  145.82805 14.0 14
  151.04327 11.0 11
  152.44955 10.0 10
  153.01978 678.0 677
  154.01636 14.0 14
  154.02814 27.0 27
  159.05063 16.0 16
  161.06529 14.0 14
  163.00771 10.0 10
  163.03804 761.0 760
  164.04262 46.0 46
  164.67105 9.0 9
  165.01259 10.0 10
  167.55086 11.0 11
  171.15352 9.0 9
  179.03442 81.0 81
  180.0356 16.0 16
  187.01799 13.0 13
  187.03081 17.0 17
  187.04004 12.0 12
  191.04085 13.0 13
  216.58838 15.0 15
  219.02641 14.0 14
  229.04393 10.0 10
  243.02989 13.0 13
  243.06757 11.0 11
  253.04829 9.0 9
  271.06042 97.0 97
  272.06256 11.0 11
  273.80994 9.0 9
  283.45972 11.0 11
  287.05704 15.0 15
  289.0379 34.0 34
  289.07071 1000.0 999
  289.09842 30.0 30
  290.03168 18.0 18
  290.07303 99.0 99
  290.08673 30.0 30
  291.0769 20.0 20
  313.06686 15.0 15
//