ACCESSION: MSBNK-RIKEN-PR302425
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$SMILES: C[C@@H]1O[C@@H](OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC=C(O)C=C2)[C@H](O)[C@H](O)[C@H]1O
CH$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/t8-,15-,17+,18+,21-/m0/s1
CH$LINK: INCHIKEY SOSLMHZOJATCCP-AEIZVZFYSA-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 3.943583
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 433.1129233

PK$SPLASH: splash10-0f79-0950000000-449bfdba8c9e7d104dfa
PK$NUM_PEAK: 163
PK$PEAK: m/z int. rel.int.
  67.01685 40.0 40
  68.99688 44.0 44
  71.00523 14.0 14
  77.03725 9.0 9
  79.04854 20.0 20
  79.05584 31.0 31
  81.03353 26.0 26
  85.02348 16.0 16
  92.9638 9.0 9
  93.0322 64.0 64
  95.01947 12.0 12
  97.02343 17.0 17
  105.03299 49.0 49
  105.06412 11.0 11
  105.0735 9.0 9
  107.03618 12.0 12
  107.05074 73.0 73
  107.88843 12.0 12
  108.04528 10.0 10
  108.05096 15.0 15
  109.02543 49.0 49
  110.03529 17.0 17
  111.00401 42.0 42
  111.009 70.0 70
  117.06732 21.0 21
  117.07349 10.0 10
  118.06351 14.0 14
  120.37659 12.0 12
  121.00974 19.0 19
  121.02766 371.0 371
  121.06602 8.0 8
  121.80331 11.0 11
  122.0067 22.0 22
  122.03298 49.0 49
  123.36414 8.0 8
  124.01065 13.0 13
  125.01869 10.0 10
  127.05418 30.0 30
  129.06914 11.0 11
  130.08037 25.0 25
  131.04883 14.0 14
  133.02351 29.0 29
  133.03123 35.0 35
  135.03865 9.0 9
  136.01949 26.0 26
  136.04222 19.0 19
  137.02119 91.0 91
  137.02686 117.0 117
  138.02745 21.0 21
  140.05722 13.0 13
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  150.27962 8.0 8
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  214.05667 38.0 38
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  289.06561 43.0 43
  295.75592 10.0 10
//