ACCESSION: MSBNK-RIKEN-PR303664
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: registered in RIKEN PlaSMA

CH$NAME: Quercetin 3-O-[2''-O-b-D-glucopyranosyl]-a-L-rhamnopyranoside
CH$COMPOUND_CLASS: Flavonoid-3-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 4.1478
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 611.1606613

PK$SPLASH: splash10-0udi-0109102000-83eae06d0b271269c35a
PK$NUM_PEAK: 67
PK$PEAK: m/z int. rel.int.
  73.02982 13.0 13
  83.05195 6.0 6
  85.02766 30.0 30
  85.03201 9.0 9
  86.03138 15.0 15
  97.02499 7.0 7
  98.93251 6.0 6
  127.03728 16.0 16
  128.03963 7.0 7
  129.03925 9.0 9
  129.05165 102.0 102
  129.05966 41.0 41
  130.0556 8.0 8
  130.06628 9.0 9
  146.05162 7.0 7
  147.06454 30.0 30
  147.08308 9.0 9
  148.06342 9.0 9
  225.07603 7.0 7
  249.95863 7.0 7
  255.08203 16.0 16
  273.0961 7.0 7
  285.0528 7.0 7
  287.02228 7.0 7
  288.02484 6.0 6
  302.56427 7.0 7
  303.05011 1000.0 999
  304.05283 235.0 235
  305.04398 7.0 7
  305.06378 13.0 13
  315.0462 6.0 6
  315.06436 16.0 16
  316.04742 6.0 6
  316.06546 9.0 9
  326.97488 6.0 6
  327.03033 8.0 8
  334.11691 6.0 6
  345.04175 8.0 8
  345.06351 84.0 84
  346.064 9.0 9
  352.99341 6.0 6
  369.0513 15.0 15
  369.06967 14.0 14
  370.05316 10.0 10
  375.0614 7.0 7
  380.2569 8.0 8
  386.09052 11.0 11
  388.06201 13.0 13
  395.06546 34.0 34
  413.08005 6.0 6
  413.09857 12.0 12
  414.09363 21.0 21
  431.08508 16.0 16
  431.10019 16.0 16
  437.07935 13.0 13
  441.32028 9.0 9
  449.07581 10.0 10
  449.10934 150.0 150
  450.08569 9.0 9
  450.11591 24.0 24
  451.11768 7.0 7
  459.16101 9.0 9
  463.41092 6.0 6
  511.95212 12.0 12
  535.22723 6.0 6
  611.14032 49.0 49
  611.16278 300.0 300
//