ACCESSION: MSBNK-RIKEN-PR310473
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: Annotation level-1

CH$NAME: 7-O-Methylquercetin-3-O-galactoside-6''-rhamnoside
CH$COMPOUND_CLASS: Flavonol O-glycosides
CH$FORMULA: C₃₄H₄₂O₂₀
CH$EXACT_MASS: 770.69
CH$SMILES: COC1=CC2=C(C(O)=C1)C(=O)C(OC1OC(COC3OC(C)C(O)C(OC4OC(C)C(O)C(O)C4O)C3O)C(O)C(O)C1O)=C(O2)C1=CC=C(O)C(O)=C1
CH$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 4.79
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 771.23422

PK$SPLASH: splash10-014i-0009100200-886161d1ee3a8769fdcd
PK$NUM_PEAK: 79
PK$PEAK: m/z int. rel.int.
  71.0474 31.0 4
  84.77193 18.0 3
  85.02049 29.0 4
  85.02581 79.0 11
  113.05661 37.0 5
  117.05593 83.0 12
  127.04031 54.0 8
  129.05481 45.0 6
  130.05295 52.0 7
  145.04495 17.0 2
  147.05553 49.0 7
  147.06415 87.0 12
  147.12819 21.0 3
  153.04884 43.0 6
  153.05348 25.0 4
  157.04829 25.0 4
  159.06943 35.0 5
  163.05595 87.0 12
  163.06473 71.0 10
  172.07243 23.0 3
  177.03825 28.0 4
  189.07024 18.0 3
  191.98151 24.0 3
  197.03864 34.0 5
  212.69109 22.0 3
  240.10771 32.0 5
  241.57809 21.0 3
  255.08287 89.0 13
  257.11041 18.0 3
  258.10968 19.0 3
  275.12289 40.0 6
  309.12274 34.0 5
  315.35272 18.0 3
  316.9913 17.0 2
  317.00613 25.0 4
  317.03333 150.0 21
  317.06592 7034.0 999
  318.00092 17.0 2
  318.0264 21.0 3
  318.06815 1404.0 199
  319.06396 76.0 11
  319.07471 180.0 26
  320.05859 21.0 3
  320.07294 24.0 3
  345.0863 27.0 4
  357.06247 21.0 3
  366.61475 36.0 5
  384.09775 41.0 6
  388.01111 17.0 2
  411.97696 17.0 2
  433.767 24.0 3
  445.11563 63.0 9
  461.11584 35.0 5
  463.11093 21.0 3
  463.12848 21.0 3
  464.1019 20.0 3
  470.28995 20.0 3
  479.02716 27.0 4
  479.06097 20.0 3
  479.07666 32.0 5
  479.12033 1106.0 157
  480.12259 285.0 40
  480.1398 83.0 12
  481.11661 68.0 10
  504.16321 23.0 3
  505.1528 30.0 4
  510.21838 22.0 3
  607.15686 26.0 4
  609.19476 40.0 6
  609.21387 17.0 2
  612.16791 24.0 3
  625.16125 65.0 9
  625.18689 378.0 54
  625.29364 25.0 4
  626.16931 76.0 11
  626.21051 17.0 2
  627.19379 22.0 3
  771.13171 33.0 5
  771.23785 2316.0 329
//