ACCESSION: MSBNK-RIKEN-PR303027
RECORD_TITLE: Kaempferol-3-O-glucoside-3''-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$NAME: Kaempferol-3-O-glucoside-3''-rhamnoside
CH$COMPOUND_CLASS: Flavonoid-3-O-glycosides
CH$FORMULA: C₂₇H₃₀O₁₅
CH$EXACT_MASS: 594.522
CH$SMILES: C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](CO)O[C@@H](OC3=C(OC4=CC(O)=CC(O)=C4C3=O)C3=CC=C(O)C=C3)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O
CH$IUPAC: InChI=1S/C27H30O15/c1-9-17(32)20(35)21(36)26(38-9)41-24-18(33)15(8-28)40-27(22(24)37)42-25-19(34)16-13(31)6-12(30)7-14(16)39-23(25)10-2-4-11(29)5-3-10/h2-7,9,15,17-18,20-22,24,26-33,35-37H,8H2,1H3/t9-,15+,17-,18+,20+,21+,22+,24-,26-,27-/m0/s1
CH$LINK: INCHIKEY YFPYXTNSQOUHPS-NIILUQFKSA-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 4.151183
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 595.1657467

PK$SPLASH: splash10-000i-0190000000-1dce3d642fb9a9997e50
PK$NUM_PEAK: 27
PK$PEAK: m/z int. rel.int.
  69.02986 22.0 22
  71.04759 23.0 23
  85.02724 19.0 19
  110.03408 14.0 14
  116.25146 15.0 15
  119.05441 20.0 20
  121.0275 40.0 40
  123.01015 12.0 12
  127.04325 21.0 21
  146.07513 18.0 18
  147.04857 13.0 13
  164.99994 17.0 17
  165.01218 64.0 64
  201.05284 14.0 14
  213.05478 17.0 17
  231.08255 18.0 18
  258.06488 34.0 34
  287.02887 54.0 54
  287.05527 1000.0 999
  287.08636 38.0 38
  287.98615 12.0 12
  288.04672 23.0 23
  288.06522 228.0 228
  289.05542 23.0 23
  289.07898 19.0 19
  353.0863 21.0 21
  362.44879 11.0 11
//