ACCESSION: MSBNK-RIKEN-PR303036
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$SPLASH: splash10-000b-0090670000-924c022b6c1dcbcca436
PK$NUM_PEAK: 39
PK$PEAK: m/z int. rel.int.
  86.02753 13.0 13
  129.05086 11.0 11
  129.05766 16.0 16
  145.03824 13.0 13
  148.06424 14.0 14
  167.83167 11.0 11
  286.96512 10.0 10
  286.98187 12.0 12
  287.00482 15.0 15
  287.02145 10.0 10
  287.05502 1000.0 999
  288.04861 115.0 115
  288.06229 126.0 126
  288.07889 29.0 29
  289.06943 10.0 10
  309.11749 8.0 8
  329.05441 13.0 13
  382.63742 12.0 12
  384.28452 13.0 13
  386.35205 17.0 17
  433.08691 11.0 11
  433.10403 38.0 38
  433.12631 51.0 51
  442.97946 8.0 8
  448.90198 9.0 9
  449.0336 11.0 11
  449.07837 54.0 54
  449.1026 433.0 433
  449.11975 156.0 156
  450.05734 11.0 11
  450.10687 52.0 52
  450.12411 42.0 42
  451.12662 27.0 27
  460.09451 10.0 10
  594.99835 18.0 18
  595.07397 17.0 17
  595.09503 41.0 41
  595.15063 525.0 524
  595.17578 548.0 547
//