ACCESSION: MSBNK-RIKEN-PR306098
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$SPLASH: splash10-056r-0490000000-8c4ec00417a91e8619cb
PK$NUM_PEAK: 75
PK$PEAK: m/z int. rel.int.
  83.0088 7.0 7
  94.03711 6.0 6
  103.0622 6.0 6
  104.02466 5.0 5
  105.03301 8.0 8
  107.01133 44.0 44
  108.01948 25.0 25
  109.02082 5.0 5
  117.03094 16.0 16
  117.03799 10.0 10
  120.01723 5.0 5
  120.02319 9.0 9
  129.03023 7.0 7
  130.04257 12.0 12
  131.04929 7.0 7
  132.02382 30.0 30
  133.02502 16.0 16
  135.00616 22.0 22
  136.00911 11.0 11
  139.05331 6.0 6
  143.04857 31.0 31
  146.03383 7.0 7
  151.00475 5.0 5
  154.03998 9.0 9
  155.04263 11.0 11
  155.0488 34.0 34
  156.06157 9.0 9
  157.06415 18.0 18
  158.03027 7.0 7
  159.04739 45.0 45
  163.00233 26.0 26
  167.05214 32.0 32
  171.0415 12.0 12
  171.05009 17.0 17
  172.04247 6.0 6
  181.02184 6.0 6
  182.03511 48.0 48
  183.04533 235.0 235
  183.19359 6.0 6
  184.04814 37.0 37
  184.05516 14.0 14
  185.02393 105.0 105
  185.04518 6.0 6
  185.05568 16.0 16
  186.01968 11.0 11
  186.0295 6.0 6
  187.03954 90.0 90
  188.04433 9.0 9
  195.03719 8.0 8
  195.04483 14.0 14
  199.03801 47.0 47
  200.03279 6.0 6
  200.04819 9.0 9
  210.02068 8.0 8
  210.03247 7.0 7
  211.03912 184.0 184
  212.04196 16.0 16
  213.01758 40.0 40
  214.0238 12.0 12
  215.02589 5.0 5
  227.03369 1000.0 999
  228.03683 116.0 116
  229.04619 48.0 48
  229.05904 20.0 20
  239.02826 7.0 7
  239.03653 9.0 9
  241.04211 7.0 7
  254.03607 9.0 9
  255.02895 626.0 625
  256.03098 131.0 131
  257.03119 12.0 12
  257.04517 20.0 20
  283.02747 11.0 11
  284.02603 7.0 7
  285.03534 14.0 14
//