ACCESSION: MSBNK-RIKEN-PR303007
RECORD_TITLE: Quercetin-3,4'-O-di-beta-glucoside; 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$NAME: Quercetin-3,4'-O-di-beta-glucoside
CH$COMPOUND_CLASS: Flavonoid-3-O-glycosides
CH$FORMULA: C₂₇H₃₀O₁₇
CH$EXACT_MASS: 626.52
CH$SMILES: OC[C@H]1O[C@@H](OC2=C(O)C=C(C=C2)C2=C(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C(=O)C3=C(O)C=C(O)C=C3O2)[C@H](O)[C@@H](O)[C@@H]1O
CH$IUPAC: InChI=1S/C27H30O17/c28-6-14-17(33)20(36)22(38)26(42-14)41-12-2-1-8(3-10(12)31)24-25(19(35)16-11(32)4-9(30)5-13(16)40-24)44-27-23(39)21(37)18(34)15(7-29)43-27/h1-5,14-15,17-18,20-23,26-34,36-39H,6-7H2/t14-,15-,17-,18-,20+,21+,22-,23-,26-,27+/m1/s1
CH$LINK: INCHIKEY RPVIQWDFJPYNJM-DEFKTLOSSA-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 3.53515
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 627.155576

PK$SPLASH: splash10-0udi-0029000000-f04f9f762eb3fad64ba1
PK$NUM_PEAK: 46
PK$PEAK: m/z int. rel.int.
  61.02873 8.0 8
  73.02746 9.0 9
  85.0267 12.0 12
  85.1622 9.0 9
  93.03054 11.0 11
  99.04093 8.0 8
  109.02466 8.0 8
  109.02954 7.0 7
  137.02274 17.0 17
  153.02322 21.0 21
  163.03331 12.0 12
  165.01628 23.0 23
  166.00424 9.0 9
  183.04028 8.0 8
  185.05653 10.0 10
  195.02911 9.0 9
  209.94968 8.0 8
  218.24481 7.0 7
  229.04848 20.0 20
  229.74196 12.0 12
  231.02696 9.0 9
  233.05573 17.0 17
  247.06773 28.0 28
  248.02106 14.0 14
  257.03897 33.0 33
  257.05002 21.0 21
  257.06738 13.0 13
  258.04077 19.0 19
  258.05551 17.0 17
  258.94562 10.0 10
  274.01688 11.0 11
  274.04706 7.0 7
  275.06851 11.0 11
  285.04761 91.0 91
  301.34018 13.0 13
  303.00119 7.0 7
  303.02682 96.0 96
  303.05026 1000.0 999
  303.07928 19.0 19
  303.66785 7.0 7
  304.05743 195.0 195
  305.04565 7.0 7
  305.06104 34.0 34
  306.0499 9.0 9
  306.79593 7.0 7
  620.34729 8.0 8
//