ACCESSION: MSBNK-RIKEN-PR306886
RECORD_TITLE: Kaempferol-3-O-galactoside-6''-rhamnoside-3'''-rha; 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$NAME: Kaempferol-3-O-galactoside-6''-rhamnoside-3'''-rha
CH$COMPOUND_CLASS: Flavonoid-3-O-glycosides
CH$FORMULA: C₃₃H₄₀O₁₉
CH$EXACT_MASS: 740.664
CH$SMILES: CC1OC(OC2C(O)C(C)OC(OCC3OC(OC4=C(OC5=CC(O)=CC(O)=C5C4=O)C4=CC=C(O)C=C4)C(O)C(O)C3O)C2O)C(O)C(O)C1O
CH$IUPAC: InChI=1S/C33H40O19/c1-10-19(37)23(41)25(43)32(48-10)51-29-20(38)11(2)47-31(27(29)45)46-9-17-21(39)24(42)26(44)33(50-17)52-30-22(40)18-15(36)7-14(35)8-16(18)49-28(30)12-3-5-13(34)6-4-12/h3-8,10-11,17,19-21,23-27,29,31-39,41-45H,9H2,1-2H3
CH$LINK: INCHIKEY UYVBMGULWGRDQT-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 3.978883
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 739.20910264783

PK$SPLASH: splash10-0540-0090000000-1e7982e747a6d2db18bd
PK$NUM_PEAK: 61
PK$PEAK: m/z int. rel.int.
  89.02589 6.0 6
  107.01098 13.0 13
  108.01056 6.0 6
  109.03326 5.0 5
  131.04861 6.0 6
  143.04887 7.0 7
  149.02283 5.0 5
  151.0018 22.0 22
  152.0121 9.0 9
  155.05321 5.0 5
  156.05037 5.0 5
  159.03978 5.0 5
  163.00024 10.0 10
  164.00339 7.0 7
  164.01585 8.0 8
  165.01422 17.0 17
  169.06149 11.0 11
  171.04727 6.0 6
  171.96239 8.0 8
  174.03333 5.0 5
  178.88165 6.0 6
  185.05116 8.0 8
  185.06194 27.0 27
  187.039 20.0 20
  192.00288 6.0 6
  199.03621 7.0 7
  200.0435 9.0 9
  202.0273 7.0 7
  211.0338 20.0 20
  211.04475 12.0 12
  212.04503 8.0 8
  213.05144 17.0 17
  223.03757 9.0 9
  227.03357 214.0 214
  228.03917 35.0 35
  229.04909 147.0 147
  230.05643 12.0 12
  239.02734 38.0 38
  240.03682 15.0 15
  241.04538 25.0 25
  243.0276 5.0 5
  255.02872 698.0 697
  255.04956 15.0 15
  256.01303 6.0 6
  256.0304 130.0 130
  256.04135 60.0 60
  257.04156 139.0 139
  257.06009 11.0 11
  258.0426 13.0 13
  260.07092 5.0 5
  267.03284 11.0 11
  284.03168 1000.0 999
  285.03925 806.0 805
  286.03918 103.0 103
  286.06046 8.0 8
  287.04205 5.0 5
  287.05246 12.0 12
  327.03397 8.0 8
  328.05658 7.0 7
  422.6293 6.0 6
  447.09036 6.0 6
//