ACCESSION: MSBNK-RIKEN-PR306205
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$SPLASH: splash10-000i-0900000000-d668da1e40dc2d6f5753
PK$NUM_PEAK: 62
PK$PEAK: m/z int. rel.int.
  63.02044 5.0 5
  63.02533 11.0 11
  65.00141 24.0 24
  81.31344 5.0 5
  83.01307 41.0 41
  92.02682 6.0 6
  93.03469 13.0 13
  105.03495 9.0 9
  107.01173 208.0 208
  107.04913 6.0 6
  108.01269 25.0 25
  108.01818 32.0 32
  108.99262 15.0 15
  109.02517 22.0 22
  117.03238 6.0 6
  124.01247 6.0 6
  125.02367 40.0 40
  131.01001 15.0 15
  131.02008 6.0 6
  132.01447 5.0 5
  133.02768 10.0 10
  134.03375 27.0 27
  134.04205 11.0 11
  135.00299 7.0 7
  135.04379 1000.0 999
  135.09595 5.0 5
  135.80493 6.0 6
  136.04616 78.0 78
  136.05396 31.0 31
  137.03 16.0 16
  137.04242 7.0 7
  137.05313 20.0 20
  151.00211 316.0 316
  151.04417 5.0 5
  152.00555 36.0 36
  153.0274 5.0 5
  158.03629 8.0 8
  159.03165 5.0 5
  161.01057 5.0 5
  161.02423 8.0 8
  161.03474 7.0 7
  165.01888 26.0 26
  174.06653 7.0 7
  174.99904 6.0 6
  176.04617 7.0 7
  177.05319 7.0 7
  178.02623 5.0 5
  179.0428 6.0 6
  179.24677 6.0 6
  185.02814 11.0 11
  187.03096 6.0 6
  197.04688 8.0 8
  199.02992 7.0 7
  200.04192 5.0 5
  210.03519 7.0 7
  211.03944 5.0 5
  212.05234 5.0 5
  224.04088 6.0 6
  225.04597 8.0 8
  246.05217 5.0 5
  270.05365 10.0 10
  284.01892 6.0 6
//