ACCESSION: MSBNK-RIKEN-PR306145
RECORD_TITLE: Kaempferol-3-O-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$NAME: Kaempferol-3-O-rhamnoside
CH$COMPOUND_CLASS: Flavonoid-3-O-glycosides
CH$FORMULA: C₂₁H₂₀O₁₀
CH$EXACT_MASS: 432.381
CH$SMILES: CC1OC(OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC=C(O)C=C2)C(O)C(O)C1O
CH$IUPAC: InChI=1S/C21H20O10/c1-8-15(25)17(27)18(28)21(29-8)31-20-16(26)14-12(24)6-11(23)7-13(14)30-19(20)9-2-4-10(22)5-3-9/h2-8,15,17-18,21-25,27-28H,1H3
CH$LINK: INCHIKEY SOSLMHZOJATCCP-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 4.714167
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 431.09837034783

PK$SPLASH: splash10-056r-0490000000-2fbbffbdcd1f0507a0ee
PK$NUM_PEAK: 76
PK$PEAK: m/z int. rel.int.
  93.03425 7.0 7
  107.00933 22.0 22
  108.02118 6.0 6
  109.02333 7.0 7
  117.03101 15.0 15
  119.00652 7.0 7
  119.01489 7.0 7
  129.03578 6.0 6
  130.03929 10.0 10
  131.04234 7.0 7
  131.052 8.0 8
  132.01797 29.0 29
  132.0473 5.0 5
  135.00237 14.0 14
  135.00885 11.0 11
  136.01295 7.0 7
  141.03098 6.0 6
  143.04251 12.0 12
  143.05019 35.0 35
  144.05284 7.0 7
  145.02966 17.0 17
  151.00487 10.0 10
  154.03477 6.0 6
  154.04123 10.0 10
  155.04951 17.0 17
  156.05667 21.0 21
  157.06743 17.0 17
  158.03311 9.0 9
  159.0421 29.0 29
  163.79921 7.0 7
  167.04846 40.0 40
  168.05318 11.0 11
  169.02609 8.0 8
  169.08459 5.0 5
  171.04251 15.0 15
  172.04927 7.0 7
  172.05617 6.0 6
  182.03789 52.0 52
  183.04341 253.0 253
  184.04637 38.0 38
  185.02336 85.0 85
  185.05147 6.0 6
  185.06534 15.0 15
  186.02924 8.0 8
  186.05907 10.0 10
  187.03816 65.0 65
  188.04082 8.0 8
  195.04352 11.0 11
  197.64774 6.0 6
  198.03964 5.0 5
  199.03853 32.0 32
  200.04958 22.0 22
  210.02681 17.0 17
  211.03851 130.0 130
  211.0587 6.0 6
  212.03975 11.0 11
  212.04745 9.0 9
  213.01547 39.0 39
  213.04861 18.0 18
  213.05913 6.0 6
  226.02348 10.0 10
  227.03381 1000.0 999
  228.03029 39.0 39
  228.03963 89.0 89
  229.0329 17.0 17
  229.04977 31.0 31
  239.02744 7.0 7
  240.03865 10.0 10
  241.0473 5.0 5
  243.03442 6.0 6
  255.02858 656.0 655
  256.02164 22.0 22
  256.03589 129.0 129
  257.03555 11.0 11
  284.03113 14.0 14
  285.03806 7.0 7
//