ACCESSION: MSBNK-RIKEN-PR302473
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$SPLASH: splash10-0f79-0960000000-2d2f225cbf5e80f68dc9
PK$NUM_PEAK: 154
PK$PEAK: m/z int. rel.int.
  65.0411 12.0 12
  67.01637 20.0 20
  69.00001 32.0 32
  70.03249 13.0 13
  71.05027 27.0 27
  77.01495 10.0 10
  77.04011 25.0 25
  77.49928 15.0 15
  79.05076 23.0 23
  79.05555 63.0 63
  87.54118 13.0 13
  93.03307 49.0 49
  93.03723 15.0 15
  94.63662 11.0 11
  96.67805 10.0 10
  97.0263 31.0 31
  105.03368 102.0 102
  106.0384 19.0 19
  107.05002 12.0 12
  108.05167 52.0 52
  109.0062 10.0 10
  109.03231 43.0 43
  111.00652 44.0 44
  115.06009 18.0 18
  119.04205 21.0 21
  119.04865 9.0 9
  120.98549 11.0 11
  121.02814 470.0 470
  121.0546 14.0 14
  122.03263 31.0 31
  127.04168 19.0 19
  127.06612 11.0 11
  128.0563 36.0 36
  129.07306 81.0 81
  129.0896 18.0 18
  131.05124 20.0 20
  131.09155 27.0 27
  133.02608 19.0 19
  133.03249 30.0 30
  133.07066 18.0 18
  134.02911 10.0 10
  134.03813 13.0 13
  135.03514 13.0 13
  135.08525 9.0 9
  137.02255 248.0 248
  137.03481 22.0 22
  138.02621 17.0 17
  139.73117 12.0 12
  140.98334 11.0 11
  141.06714 13.0 13
  145.06436 55.0 55
  145.07379 26.0 26
  146.96471 18.0 18
  147.04158 34.0 34
  147.04688 71.0 71
  147.37543 10.0 10
  148.04852 55.0 55
  149.06134 22.0 22
  153.01894 1000.0 999
  154.00786 21.0 21
  154.01959 64.0 64
  154.02783 46.0 46
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  157.06285 132.0 132
  157.07611 20.0 20
  160.04306 12.0 12
  160.05241 25.0 25
  161.05917 46.0 46
  165.01839 411.0 411
  165.02463 106.0 106
  166.01601 35.0 35
  166.02594 22.0 22
  167.02228 11.0 11
  167.0511 25.0 25
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  169.06879 37.0 37
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  171.02567 16.0 16
  171.04099 64.0 64
  172.04942 9.0 9
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  176.07201 12.0 12
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  183.03667 21.0 21
  185.00967 35.0 35
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  186.06363 29.0 29
  190.20573 9.0 9
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  207.59799 30.0 30
  211.0757 19.0 19
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  213.0276 11.0 11
  213.05287 235.0 235
  214.05089 14.0 14
  214.06133 29.0 29
  214.07652 21.0 21
  216.04674 47.0 47
  217.06006 12.0 12
  218.04976 18.0 18
  223.02394 13.0 13
  225.04901 13.0 13
  227.07977 18.0 18
  229.04283 72.0 72
  229.05725 14.0 14
  230.06146 38.0 38
  231.06799 54.0 54
  231.10582 12.0 12
  232.07571 11.0 11
  237.16458 17.0 17
  241.03638 31.0 31
  241.0556 147.0 147
  241.10023 11.0 11
  242.05629 26.0 26
  243.04999 27.0 27
  243.0632 21.0 21
  244.07309 10.0 10
  245.04353 9.0 9
  253.05281 16.0 16
  255.85185 28.0 28
  257.04184 9.0 9
  258.0202 10.0 10
  258.05353 294.0 294
  259.0386 14.0 14
  259.05774 54.0 54
  259.06699 44.0 44
  260.05554 9.0 9
  266.59695 11.0 11
  267.05209 10.0 10
  269.05121 24.0 24
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  286.88303 19.0 19
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  287.05774 987.0 986
  288.02963 13.0 13
  288.05655 222.0 222
  289.02942 13.0 13
  289.04767 13.0 13
//