ACCESSION: MSBNK-RIKEN-PR307504
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 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 4.150383
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 609.14610844783

PK$SPLASH: splash10-0fk9-0093000000-1cf6d1628244c8a61b13
PK$NUM_PEAK: 38
PK$PEAK: m/z int. rel.int.
  74.28372 5.0 5
  109.0222 7.0 7
  121.03225 7.0 7
  135.00214 7.0 7
  149.01933 7.0 7
  151.00136 51.0 51
  152.01237 11.0 11
  162.99969 15.0 15
  179.00166 30.0 30
  211.03883 10.0 10
  215.04118 16.0 16
  216.04303 13.0 13
  226.01855 13.0 13
  226.02713 9.0 9
  227.03513 26.0 26
  242.01463 6.0 6
  243.0311 107.0 107
  244.02928 34.0 34
  254.01683 10.0 10
  254.02545 28.0 28
  255.0293 481.0 481
  256.02368 19.0 19
  256.03674 33.0 33
  256.73508 6.0 6
  257.03604 10.0 10
  270.00912 7.0 7
  270.88879 6.0 6
  271.02353 1000.0 999
  272.02814 155.0 155
  273.03055 24.0 24
  283.01877 12.0 12
  299.0094 9.0 9
  299.02451 13.0 13
  299.03668 7.0 7
  300.02567 655.0 654
  301.02216 51.0 51
  301.03519 76.0 76
  302.02679 10.0 10
//