ACCESSION: MSBNK-RIKEN-PR303668
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$SPLASH: splash10-0udi-0109200000-4d7b9cfcff341df19e58
PK$NUM_PEAK: 70
PK$PEAK: m/z int. rel.int.
  57.03294 9.0 9
  69.03564 8.0 8
  71.04933 9.0 9
  85.02499 29.0 29
  85.02895 27.0 27
  97.02557 8.0 8
  127.03525 18.0 18
  129.04933 72.0 72
  129.0582 33.0 33
  130.05791 26.0 26
  145.04626 9.0 9
  147.05913 26.0 26
  147.06848 57.0 57
  163.05742 6.0 6
  163.06522 30.0 30
  199.05986 21.0 21
  228.25423 12.0 12
  237.0502 7.0 7
  243.07582 7.0 7
  245.32596 7.0 7
  255.07549 11.0 11
  273.11038 7.0 7
  301.02884 7.0 7
  302.98712 7.0 7
  303.01288 10.0 10
  303.05087 1000.0 999
  303.07407 14.0 14
  303.81458 7.0 7
  304.05298 176.0 176
  305.03262 6.0 6
  305.0488 18.0 18
  305.07068 18.0 18
  309.12131 13.0 13
  317.06699 8.0 8
  327.048 15.0 15
  327.05902 21.0 21
  328.05634 7.0 7
  341.06589 7.0 7
  344.71442 9.0 9
  345.03052 14.0 14
  345.06073 101.0 101
  345.07449 21.0 21
  346.04974 7.0 7
  346.08109 24.0 24
  369.05563 15.0 15
  369.06989 8.0 8
  370.06509 13.0 13
  370.08432 7.0 7
  371.06125 7.0 7
  376.06403 9.0 9
  395.065 14.0 14
  395.09412 13.0 13
  395.15961 12.0 12
  396.07541 10.0 10
  413.08954 78.0 78
  414.07104 9.0 9
  414.09052 9.0 9
  414.10815 7.0 7
  431.08087 13.0 13
  431.1066 8.0 8
  449.10754 136.0 136
  450.10904 33.0 33
  450.1268 16.0 16
  451.08597 15.0 15
  451.12122 23.0 23
  456.17987 8.0 8
  465.09528 9.0 9
  471.25974 7.0 7
  611.12933 7.0 7
  611.16559 133.0 133
//