ACCESSION: MSBNK-RIKEN-PR302492
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$SPLASH: splash10-01p9-0970000000-30633858ae01018e8d7f
PK$NUM_PEAK: 57
PK$PEAK: m/z int. rel.int.
  68.99755 15.0 15
  81.29883 8.0 8
  85.03003 16.0 16
  93.1335 9.0 9
  111.00209 9.0 9
  111.01113 10.0 10
  127.04053 16.0 16
  133.60074 14.0 14
  134.98984 15.0 15
  137.0251 9.0 9
  138.16811 10.0 10
  145.02667 10.0 10
  146.8461 15.0 15
  148.17863 11.0 11
  153.01889 493.0 493
  153.05042 10.0 10
  154.02118 72.0 72
  155.02817 11.0 11
  155.22163 10.0 10
  155.81381 8.0 8
  161.06015 18.0 18
  162.99786 14.0 14
  163.01765 10.0 10
  163.03844 569.0 568
  163.0554 13.0 13
  164.02209 20.0 20
  164.04213 77.0 77
  165.01817 20.0 20
  166.56258 10.0 10
  173.05981 15.0 15
  177.05441 11.0 11
  179.0282 75.0 75
  179.03827 48.0 48
  180.04327 27.0 27
  187.0318 15.0 15
  187.04367 38.0 38
  189.09248 22.0 22
  202.06827 15.0 15
  205.04239 32.0 32
  229.04814 16.0 16
  231.03731 13.0 13
  253.04684 10.0 10
  271.02423 9.0 9
  271.06229 31.0 31
  271.06885 15.0 15
  287.04855 12.0 12
  288.04196 18.0 18
  288.75723 12.0 12
  289.07074 1000.0 999
  289.49829 10.0 10
  290.03754 9.0 9
  290.06485 84.0 84
  290.08661 44.0 44
  291.07861 25.0 25
  291.08649 12.0 12
  295.85693 12.0 12
  307.75317 10.0 10
//