MassBank Record: PR306687

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7-O-Methylquercetin-3-O-galactoside-6''-rhamnoside; LC-ESI-QTOF; MS2

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: PR306687
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-SA NC
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: 770.69000000000005456968210637569427490234375
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 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 4.769633
AC$CHROMATOGRAPHY: SOLVENT A water including 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B acetonitrile including 0.1% formic acid

MS$FOCUSED_ION: PRECURSOR_M/Z 769.21966734783
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-014i-0009000300-30c328873daf11a65865
PK$NUM_PEAK: 29
PK$PEAK: m/z int. rel.int.
  121.02824 6.0 6
  149.01926 8.0 8
  153.02238 6.0 6
  159.09575 5.0 5
  165.02089 10.0 10
  166.02222 8.0 8
  179.00296 5.0 5
  193.01004 39.0 39
  194.01521 9.0 9
  217.01662 6.0 6
  271.05948 7.0 7
  287.05609 13.0 13
  299.01761 18.0 18
  300.02533 10.0 10
  313.02914 27.0 27
  314.0423 765.0 764
  315.05042 1000.0 999
  316.05389 215.0 215
  317.05008 7.0 7
  357.04666 9.0 9
  357.05875 23.0 23
  357.07053 18.0 18
  358.07425 12.0 12
  387.07486 7.0 7
  535.43005 5.0 5
  548.13831 6.0 6
  623.21136 6.0 6
  751.18268 6.0 6
  769.2182 716.0 715
//