ACCESSION: MSBNK-RIKEN-PR303009
RECORD_TITLE: 7-O-Methylquercetin-3-O-galactoside-6''-rhamnoside; 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$NAME: 7-O-Methylquercetin-3-O-galactoside-6''-rhamnoside
CH$COMPOUND_CLASS: Flavonoid-3-O-glycosides
CH$FORMULA: C₃₄H₄₂O₂₀
CH$EXACT_MASS: 770.69
CH$SMILES: COC1=CC(O)=C2C(=O)C(OC3OC(COC4OC(C)C(O)C(OC5OC(C)C(O)C(O)C5O)C4O)C(O)C(O)C3O)=C(OC2=C1)C1=CC(O)=C(O)C=C1
CH$IUPAC: InChI=1S/C34H42O20/c1-10-20(38)24(42)26(44)33(50-10)53-30-21(39)11(2)49-32(28(30)46)48-9-18-22(40)25(43)27(45)34(52-18)54-31-23(41)19-16(37)7-13(47-3)8-17(19)51-29(31)12-4-5-14(35)15(36)6-12/h4-8,10-11,18,20-22,24-28,30,32-40,42-46H,9H2,1-3H3
CH$LINK: INCHIKEY NMGVHLDIHNFGQB-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 4.787083
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 771.2342202

PK$SPLASH: splash10-014i-0109000000-c9d7261c29628e58e99d
PK$NUM_PEAK: 38
PK$PEAK: m/z int. rel.int.
  69.03438 9.0 9
  71.04723 10.0 10
  83.04883 9.0 9
  85.01407 8.0 8
  85.02847 49.0 49
  91.03677 7.0 7
  99.04524 9.0 9
  117.04875 6.0 6
  117.0525 14.0 14
  122.02983 7.0 7
  125.02307 8.0 8
  127.03836 10.0 10
  129.05704 22.0 22
  130.0616 13.0 13
  137.06258 9.0 9
  149.05211 8.0 8
  151.03584 5.0 5
  167.04105 6.0 6
  179.02844 14.0 14
  179.03839 12.0 12
  179.9614 6.0 6
  183.10979 7.0 7
  212.05167 7.0 7
  216.29417 6.0 6
  243.05705 6.0 6
  243.0703 9.0 9
  257.04324 7.0 7
  299.05048 9.0 9
  302.03397 7.0 7
  317.03754 33.0 33
  317.06644 1000.0 999
  317.09637 8.0 8
  318.06067 166.0 166
  318.07892 60.0 60
  319.06519 11.0 11
  319.08133 10.0 10
  320.07956 11.0 11
  355.10031 8.0 8
//