ACCESSION: MSBNK-RIKEN-PR303045
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$SPLASH: splash10-0udi-0229000000-bc2d097e78fccd253794
PK$NUM_PEAK: 54
PK$PEAK: m/z int. rel.int.
  85.02723 35.0 35
  94.0415 15.0 15
  97.28339 9.0 9
  109.02478 20.0 20
  110.03782 13.0 13
  111.0121 11.0 11
  115.03228 10.0 10
  121.02026 10.0 10
  121.02931 10.0 10
  127.03609 10.0 10
  127.04404 23.0 23
  131.04489 17.0 17
  137.03412 13.0 13
  155.05658 20.0 20
  163.04175 30.0 30
  165.01477 41.0 41
  165.02429 21.0 21
  176.99245 15.0 15
  177.01677 12.0 12
  188.04607 8.0 8
  201.04739 10.0 10
  203.03697 12.0 12
  204.99471 11.0 11
  219.02931 17.0 17
  219.04898 18.0 18
  229.04144 20.0 20
  229.05725 22.0 22
  230.02902 14.0 14
  230.05487 17.0 17
  230.06523 21.0 21
  241.589 11.0 11
  257.04794 10.0 10
  257.05719 11.0 11
  258.02347 9.0 9
  258.05859 11.0 11
  274.01389 10.0 10
  274.03778 11.0 11
  274.05075 15.0 15
  283.03235 8.0 8
  285.02875 11.0 11
  285.92099 10.0 10
  303.0499 1000.0 999
  303.11554 12.0 12
  303.6828 11.0 11
  304.02457 10.0 10
  304.03513 16.0 16
  304.05563 64.0 64
  304.06885 24.0 24
  305.04227 12.0 12
  305.06104 41.0 41
  306.0639 12.0 12
  315.03757 16.0 16
  335.19083 9.0 9
  341.05582 13.0 13
//