ACCESSION: MSBNK-RIKEN-PR302546
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$SMILES: C[C@H]1OC(OC2=CC(O)=C3C(=O)C(O)=C(OC3=C2)C2=CC=C(O)C=C2)[C@@H](O)[C@@H](O)[C@@H]1O
CH$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/t8-,15-,17+,19+,21?/m1/s1
CH$LINK: INCHIKEY HQNOUCSPWAGQND-UIXBWGQISA-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 5.282817
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$SPLASH: splash10-0f79-0970000000-b15ac5949af078d5dd7b
PK$NUM_PEAK: 119
PK$PEAK: m/z int. rel.int.
  68.99062 17.0 17
  68.99565 18.0 18
  69.03214 14.0 14
  77.03064 16.0 16
  79.04782 14.0 14
  81.03284 23.0 23
  97.034 18.0 18
  105.02985 24.0 24
  105.03681 15.0 15
  107.03862 13.0 13
  107.04688 70.0 70
  109.01812 28.0 28
  109.03167 54.0 54
  111.00679 86.0 86
  119.04849 22.0 22
  121.01385 23.0 23
  121.02985 293.0 293
  122.03193 77.0 77
  127.03406 18.0 18
  127.05727 23.0 23
  129.07175 24.0 24
  131.05034 14.0 14
  131.05557 48.0 48
  133.02307 12.0 12
  133.02847 24.0 24
  133.03723 36.0 36
  133.06795 29.0 29
  134.04404 12.0 12
  135.01018 22.0 22
  135.04442 14.0 14
  135.07356 14.0 14
  137.02434 112.0 112
  139.03456 18.0 18
  141.0654 51.0 51
  146.07254 15.0 15
  147.04224 38.0 38
  148.04778 41.0 41
  150.03487 22.0 22
  150.7952 14.0 14
  153.01729 730.0 729
  154.01491 12.0 12
  154.02257 16.0 16
  155.02341 18.0 18
  156.03796 27.0 27
  156.56277 12.0 12
  157.06258 116.0 116
  157.06804 43.0 43
  158.17023 16.0 16
  160.05708 21.0 21
  161.05927 13.0 13
  162.04491 14.0 14
  165.00156 12.0 12
  165.01682 299.0 299
  165.02545 45.0 45
  166.02307 16.0 16
  168.0264 20.0 20
  169.0641 15.0 15
  171.00323 14.0 14
  171.04335 18.0 18
  171.05147 15.0 15
  175.05296 29.0 29
  175.07593 21.0 21
  179.03207 18.0 18
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  185.03079 16.0 16
  185.06027 99.0 99
  187.98172 12.0 12
  194.01535 21.0 21
  194.02209 14.0 14
  196.04897 12.0 12
  197.06296 12.0 12
  203.04019 16.0 16
  203.08148 29.0 29
  213.02968 16.0 16
  213.04292 84.0 84
  213.05287 168.0 168
  213.06673 44.0 44
  215.05492 14.0 14
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  216.04413 26.0 26
  217.04837 31.0 31
  223.04538 30.0 30
  226.06476 12.0 12
  229.04057 59.0 59
  229.05505 42.0 42
  229.49179 25.0 25
  230.04094 16.0 16
  231.06291 56.0 56
  231.08528 23.0 23
  236.9462 12.0 12
  240.05331 12.0 12
  240.94299 17.0 17
  241.04875 133.0 133
  243.0482 15.0 15
  243.06474 25.0 25
  243.0769 14.0 14
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  257.05063 13.0 13
  257.98523 16.0 16
  258.04367 84.0 84
  258.05618 110.0 110
  259.05054 71.0 71
  259.06454 45.0 45
  260.06424 16.0 16
  269.04898 14.0 14
  286.04556 28.0 28
  286.94464 18.0 18
  286.96695 12.0 12
  287.01904 25.0 25
  287.0549 1000.0 999
  287.75778 12.0 12
  288.05353 74.0 74
  288.07346 23.0 23
  288.53226 12.0 12
  289.05063 15.0 15
  289.06094 12.0 12
  289.07663 16.0 16
  363.71194 13.0 13
  385.40308 12.0 12
//