ACCESSION: MSBNK-RIKEN-PR306206
RECORD_TITLE: Kaempferol-7-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$NAME: Kaempferol-7-O-rhamnoside
CH$COMPOUND_CLASS: Flavonoid-7-O-glycosides
CH$FORMULA: C₂₁H₂₀O₁₀
CH$EXACT_MASS: 432.381
CH$SMILES: CC1OC(OC2=CC(O)=C3C(=O)C(O)=C(OC3=C2)C2=CC=C(O)C=C2)C(O)C(O)C1O
CH$IUPAC: InChI=1S/C21H20O10/c1-8-15(24)17(26)19(28)21(29-8)30-11-6-12(23)14-13(7-11)31-20(18(27)16(14)25)9-2-4-10(22)5-3-9/h2-8,15,17,19,21-24,26-28H,1H3
CH$LINK: INCHIKEY HQNOUCSPWAGQND-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 5.268567
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$SPLASH: splash10-0pb9-1920000000-7813a318131974500ff8
PK$NUM_PEAK: 122
PK$PEAK: m/z int. rel.int.
  54.87026 20.0 20
  63.02262 217.0 217
  63.82029 14.0 14
  64.02613 20.0 20
  64.99854 40.0 40
  65.00455 137.0 137
  66.00764 18.0 18
  69.66521 15.0 15
  83.01349 226.0 226
  84.01382 20.0 20
  84.9956 15.0 15
  87.00823 20.0 20
  93.02848 17.0 17
  93.03945 22.0 22
  94.00669 23.0 23
  94.01029 65.0 65
  95.01277 143.0 143
  97.97076 17.0 17
  105.0274 26.0 26
  105.0335 87.0 87
  106.00493 18.0 18
  107.01269 1000.0 999
  107.58605 16.0 16
  108.01476 75.0 75
  108.02059 202.0 202
  109.01361 35.0 35
  109.02979 16.0 16
  117.28944 15.0 15
  119.01717 31.0 31
  119.05551 14.0 14
  120.02126 176.0 176
  122.00072 75.0 75
  122.00661 17.0 17
  123.00423 29.0 29
  124.0137 21.0 21
  125.14392 23.0 23
  129.06535 17.0 17
  130.03442 23.0 23
  132.02277 109.0 109
  133.02901 53.0 53
  135.0062 14.0 14
  136.01401 51.0 51
  136.31847 14.0 14
  137.02368 46.0 46
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  142.03604 18.0 18
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  143.0495 335.0 335
  144.05466 15.0 15
  145.02998 149.0 149
  145.0648 23.0 23
  146.03427 38.0 38
  147.03627 37.0 37
  147.0424 56.0 56
  151.0018 817.0 816
  152.00194 78.0 78
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  164.01019 234.0 234
  165.00757 17.0 17
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  181.02888 29.0 29
  182.03287 14.0 14
  183.04488 110.0 110
  184.04869 66.0 66
  185.06056 457.0 457
  185.07993 14.0 14
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  199.04018 58.0 58
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  211.02579 38.0 38
  211.04059 72.0 72
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  215.02472 16.0 16
  215.03725 36.0 36
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  223.04152 48.0 48
  224.49835 26.0 26
  226.02466 15.0 15
  227.0352 174.0 174
  228.04756 23.0 23
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  255.02948 127.0 127
  256.03452 15.0 15
  257.04166 182.0 182
  257.05197 64.0 64
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  267.02548 17.0 17
  283.02594 17.0 17
  284.0256 32.0 32
  284.04065 58.0 58
  285.03906 22.0 22
//