ACCESSION: MSBNK-RIKEN-PR311172
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 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 4.15
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 611.16066

PK$SPLASH: splash10-0udi-0109201000-af5a4144c264c8a3cbb1
PK$NUM_PEAK: 60
PK$PEAK: m/z int. rel.int.
  70.31193 18.0 7
  85.02695 173.0 66
  86.03527 23.0 9
  111.04704 24.0 9
  127.03722 17.0 7
  129.0531 151.0 58
  129.06073 55.0 21
  129.83289 56.0 21
  130.05374 27.0 10
  131.06386 24.0 9
  145.04797 18.0 7
  147.06355 158.0 61
  152.72282 21.0 8
  165.08588 20.0 8
  169.04814 22.0 8
  219.06285 20.0 8
  237.86032 23.0 9
  255.09511 18.0 7
  287.04965 20.0 8
  288.0596 20.0 8
  302.99777 38.0 15
  303.01257 21.0 8
  303.05139 2605.0 999
  304.05609 529.0 203
  304.10629 21.0 8
  305.05017 24.0 9
  309.10837 29.0 11
  309.12039 47.0 18
  313.23773 18.0 7
  315.05292 18.0 7
  316.05515 21.0 8
  327.04224 18.0 7
  327.05704 18.0 7
  345.03873 25.0 10
  345.05566 104.0 40
  345.06705 307.0 118
  346.07001 60.0 23
  347.05945 35.0 13
  367.07086 39.0 15
  369.02167 23.0 9
  369.0726 99.0 38
  370.06189 21.0 8
  371.06509 17.0 7
  375.07669 17.0 7
  395.06946 38.0 15
  413.07108 49.0 19
  413.09988 105.0 40
  414.07883 20.0 8
  414.09995 22.0 8
  416.12149 17.0 7
  431.1026 59.0 23
  431.11453 39.0 15
  432.11426 60.0 23
  449.10693 500.0 192
  450.10284 75.0 29
  450.11948 47.0 18
  452.93433 18.0 7
  507.11026 24.0 9
  611.15851 485.0 186
  611.19666 25.0 10
//