ACCESSION: MSBNK-RIKEN-PR308779
RECORD_TITLE: Quercetin 3-O-[2''-O-b-D-glucopyranosyl]-a-L-rhamnopyranoside; 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: Annotation level-1

CH$NAME: Quercetin 3-O-[2''-O-b-D-glucopyranosyl]-a-L-rhamnopyranoside
CH$COMPOUND_CLASS: Flavonol O-glycosides
CH$FORMULA: C₂₇H₃₀O₁₆
CH$EXACT_MASS: 610.521
CH$SMILES: CC1OC(OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC(O)=C(O)C=C2)C(OC2OC(CO)C(O)C(O)C2O)C(O)C1O
CH$IUPAC: InChI=1S/C27H30O16/c1-8-17(33)21(37)25(43-26-22(38)20(36)18(34)15(7-28)41-26)27(39-8)42-24-19(35)16-13(32)5-10(29)6-14(16)40-23(24)9-2-3-11(30)12(31)4-9/h2-6,8,15,17-18,20-22,25-34,36-38H,7H2,1H3
CH$LINK: INCHIKEY DFNXNCCYQRPZMD-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$CHROMATOGRAPHY: CAPILLARY_VOLTAGE +3.00 kV
AC$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 4.15
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 609.14611

PK$SPLASH: splash10-0a4i-0005009000-4066f989862883aa7c7a
PK$NUM_PEAK: 68
PK$PEAK: m/z int. rel.int.
  125.02171 18.0 2
  150.99951 32.0 3
  151.00758 41.0 4
  158.89574 26.0 3
  175.00417 19.0 2
  178.9951 42.0 4
  179.00401 36.0 4
  180.00304 18.0 2
  182.0107 18.0 2
  201.02733 49.0 5
  229.01634 20.0 2
  229.05142 22.0 2
  239.03824 18.0 2
  243.02542 19.0 2
  243.03445 25.0 2
  255.03207 182.0 18
  256.03198 19.0 2
  256.04352 51.0 5
  271.02414 283.0 28
  272.01303 19.0 2
  272.02911 80.0 8
  272.45221 24.0 2
  273.00537 26.0 3
  273.03415 19.0 2
  281.04416 20.0 2
  281.66083 36.0 4
  285.04364 29.0 3
  298.00424 20.0 2
  298.98962 20.0 2
  299.02106 101.0 10
  300.02704 4653.0 453
  300.10764 20.0 2
  301.03342 869.0 85
  301.25516 24.0 2
  302.00943 20.0 2
  302.02908 34.0 3
  302.03894 62.0 6
  303.05231 84.0 8
  322.06122 35.0 3
  325.03671 22.0 2
  326.03876 25.0 2
  344.04257 18.0 2
  345.05649 39.0 4
  348.14108 20.0 2
  368.38223 21.0 2
  369.08728 18.0 2
  386.05081 24.0 2
  410.05148 23.0 2
  410.70297 20.0 2
  411.08585 31.0 3
  416.47333 18.0 2
  421.86307 25.0 2
  427.24374 18.0 2
  429.06519 35.0 3
  429.08954 18.0 2
  430.07788 25.0 2
  430.09232 20.0 2
  461.36874 25.0 2
  477.89587 24.0 2
  493.53955 27.0 3
  505.09958 41.0 4
  607.12061 42.0 4
  608.12915 20.0 2
  608.14685 62.0 6
  608.66364 21.0 2
  608.90033 25.0 2
  609.09039 18.0 2
  609.14807 10255.0 999
//