ACCESSION: MSBNK-RIKEN-PR306165
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$SMILES: OCC1OC(OC2=CC(O)=C3C(=O)CC(OC3=C2)C2=CC(O)=C(O)C=C2)C(O)C(O)C1O
CH$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 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$CHROMATOGRAPHY: CAPILLARY_VOLTAGE -2.75 kV
AC$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 4.0848
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 449.10893504783

PK$SPLASH: splash10-000i-0900000000-34e3e323304d1e543d7f
PK$NUM_PEAK: 54
PK$PEAK: m/z int. rel.int.
  52.17554 5.0 5
  65.00098 66.0 66
  66.00077 6.0 6
  66.00806 5.0 5
  66.8357 7.0 7
  83.01371 55.0 55
  88.86184 5.0 5
  90.6344 6.0 6
  91.05215 14.0 14
  91.99223 5.0 5
  106.03983 6.0 6
  106.99208 6.0 6
  107.01371 248.0 248
  107.04634 16.0 16
  107.05341 8.0 8
  108.01862 23.0 23
  108.99709 10.0 10
  109.02496 19.0 19
  109.03052 18.0 18
  117.03367 9.0 9
  124.00661 6.0 6
  125.02497 12.0 12
  131.0128 24.0 24
  133.03485 6.0 6
  134.0327 36.0 36
  134.04179 15.0 15
  135.04376 1000.0 999
  136.01146 16.0 16
  136.01863 14.0 14
  136.03935 29.0 29
  136.04874 69.0 69
  137.02246 18.0 18
  137.05363 16.0 16
  140.8654 5.0 5
  146.03796 6.0 6
  147.03876 6.0 6
  149.02275 5.0 5
  150.9975 93.0 93
  151.00368 103.0 103
  152.00462 11.0 11
  159.04483 10.0 10
  161.01984 5.0 5
  167.0209 6.0 6
  175.00291 9.0 9
  185.01952 7.0 7
  198.06712 6.0 6
  199.03624 6.0 6
  201.04947 5.0 5
  203.03308 14.0 14
  207.04388 6.0 6
  211.04543 6.0 6
  225.0569 9.0 9
  227.02724 13.0 13
  243.03059 6.0 6
//