ACCESSION: MSBNK-RIKEN-PR305686
RECORD_TITLE: Quercetin-3-O-glucosyl-6''-acetate; 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$NAME: Quercetin-3-O-glucosyl-6''-acetate
CH$COMPOUND_CLASS: Flavonoid-3-O-glycosides
CH$FORMULA: C₂₃H₂₂O₁₃
CH$EXACT_MASS: 506.416
CH$SMILES: CC(=O)OCC1OC(OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC(O)=C(O)C=C2)C(O)C(O)C1O
CH$IUPAC: InChI=1S/C23H22O13/c1-8(24)33-7-15-17(29)19(31)20(32)23(35-15)36-22-18(30)16-13(28)5-10(25)6-14(16)34-21(22)9-2-3-11(26)12(27)4-9/h2-6,15,17,19-20,23,25-29,31-32H,7H2,1H3
CH$LINK: INCHIKEY IGLUNMMNDNWZOA-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 4.4452
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 505.09876434783

PK$SPLASH: splash10-00di-0290000000-9e3448dd8dfe1b89dd1c
PK$NUM_PEAK: 75
PK$PEAK: m/z int. rel.int.
  63.02394 14.0 14
  83.01151 6.0 6
  91.02335 7.0 7
  107.01192 32.0 32
  108.01828 11.0 11
  109.02652 10.0 10
  119.01674 7.0 7
  121.02641 8.0 8
  121.03163 8.0 8
  135.00568 27.0 27
  136.01505 7.0 7
  143.04948 6.0 6
  148.01349 17.0 17
  149.0089 6.0 6
  149.02405 17.0 17
  149.99583 5.0 5
  151.00281 80.0 80
  151.99956 10.0 10
  155.05109 13.0 13
  159.04654 7.0 7
  161.01888 8.0 8
  162.0284 7.0 7
  163.00261 10.0 10
  164.00975 15.0 15
  165.01688 9.0 9
  167.0506 8.0 8
  171.04381 30.0 30
  173.05981 14.0 14
  175.03677 10.0 10
  179.00134 15.0 15
  182.03233 5.0 5
  183.04256 22.0 22
  184.05573 10.0 10
  187.03767 17.0 17
  188.04042 8.0 8
  197.02498 9.0 9
  198.03073 39.0 39
  199.03761 54.0 54
  199.79199 5.0 5
  200.04541 11.0 11
  201.02005 12.0 12
  202.01485 8.0 8
  202.02159 8.0 8
  203.03465 12.0 12
  203.04199 5.0 5
  210.03093 13.0 13
  211.04192 43.0 43
  212.04425 7.0 7
  213.01201 7.0 7
  213.02025 6.0 6
  215.03084 28.0 28
  215.04247 9.0 9
  225.00966 6.0 6
  226.02007 29.0 29
  227.02264 15.0 15
  227.03284 81.0 81
  228.0361 20.0 20
  228.04912 6.0 6
  229.01064 23.0 23
  229.02637 6.0 6
  241.01399 28.0 28
  242.00603 5.0 5
  243.02824 307.0 307
  243.45915 6.0 6
  244.0327 66.0 66
  245.03812 21.0 21
  254.02197 13.0 13
  255.02866 415.0 415
  256.02856 55.0 55
  271.02383 1000.0 999
  272.0289 165.0 165
  273.02502 24.0 24
  299.01294 8.0 8
  300.02713 27.0 27
  301.03223 6.0 6
//