MassBank Record: PR306706

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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: PR306706
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$SPLASH: splash10-01ot-0179000000-59bc7e1565ef87c49da9
PK$NUM_PEAK: 43
PK$PEAK: m/z int. rel.int.
  109.02561 6.0 6
  121.02683 14.0 14
  149.02061 7.0 7
  153.02144 5.0 5
  165.01698 137.0 137
  173.02327 6.0 6
  175.03735 5.0 5
  179.03076 10.0 10
  183.0538 8.0 8
  193.00713 37.0 37
  194.02783 7.0 7
  218.49863 6.0 6
  227.02583 7.0 7
  228.04218 7.0 7
  238.46571 6.0 6
  243.06102 6.0 6
  254.01366 5.0 5
  256.03024 8.0 8
  260.05508 5.0 5
  264.10767 6.0 6
  265.11047 5.0 5
  268.03253 9.0 9
  269.04712 19.0 19
  270.03644 6.0 6
  270.05093 8.0 8
  271.00275 8.0 8
  271.02496 155.0 155
  272.01569 8.0 8
  272.02814 12.0 12
  285.02637 6.0 6
  285.04755 7.0 7
  287.05154 23.0 23
  299.01871 1000.0 999
  300.02228 278.0 278
  301.02563 37.0 37
  302.01474 5.0 5
  314.04153 872.0 871
  315.04791 343.0 343
  316.04962 93.0 93
  317.05566 6.0 6
  318.04993 6.0 6
  357.04245 5.0 5
  368.548 5.0 5
//