ACCESSION: MSBNK-RIKEN-PR306119
RECORD_TITLE: Kaempferol-3-O-rhamnoside-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$NAME: Kaempferitrin
CH$NAME: 3-Rha-7-Rha Kaempferol
CH$NAME: Kaempferol-3-O-rhamnoside-7-O-rhamnoside
CH$NAME: 3,4',5,7-Tetrahydroxyflavone 3,7-dirhamnoside
CH$NAME: 3,7-Bis[(6-deoxy-alpha-L-mannopyranosyl)oxy]-5-hydroxy-2-(4-hydroxyphenyl)-4H-1-benzopyran-4-one
CH$NAME: Lespedin
CH$NAME: Lespenephryl
CH$COMPOUND_CLASS: Flavonoid-7-O-glycosides
CH$FORMULA: C₂₇H₃₀O₁₄
CH$EXACT_MASS: 578.16356
CH$SMILES: C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=CC(=C3C(=C2)OC(=C(C3=O)O[C@H]4[C@@H]([C@@H]([C@H]([C@@H](O4)C)O)O)O)C5=CC=C(C=C5)O)O)O)O)O
CH$IUPAC: InChI=1S/C27H30O14/c1-9-17(30)20(33)22(35)26(37-9)39-13-7-14(29)16-15(8-13)40-24(11-3-5-12(28)6-4-11)25(19(16)32)41-27-23(36)21(34)18(31)10(2)38-27/h3-10,17-18,20-23,26-31,33-36H,1-2H3/t9-,10-,17-,18-,20+,21+,22+,23+,26-,27-/m0/s1
CH$LINK: CAS 482-38-2
CH$LINK: CHEMSPIDER 4588900
CH$LINK: COMPTOX DTXSID90197458
CH$LINK: INCHIKEY PUPKKEQDLNREIM-QNSQPKOQSA-N
CH$LINK: KNAPSACK C00005189
CH$LINK: PUBCHEM CID:5486199

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 3.952833
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 577.15627914783

PK$SPLASH: splash10-0540-0190000000-0242eaf833a154e3a78d
PK$NUM_PEAK: 91
PK$PEAK: m/z int. rel.int.
  83.0088 6.0 6
  93.02242 6.0 6
  93.03333 9.0 9
  107.01007 14.0 14
  117.0343 5.0 5
  131.04955 7.0 7
  132.0489 6.0 6
  145.02789 6.0 6
  148.02187 7.0 7
  150.99693 9.0 9
  151.00737 21.0 21
  153.01834 7.0 7
  154.03519 5.0 5
  154.04318 21.0 21
  155.04587 22.0 22
  157.05725 7.0 7
  157.06538 10.0 10
  158.06805 10.0 10
  159.0437 9.0 9
  159.05324 9.0 9
  160.05266 5.0 5
  161.02788 5.0 5
  163.00467 28.0 28
  164.00789 11.0 11
  165.01143 8.0 8
  167.02179 5.0 5
  167.04723 18.0 18
  168.05734 9.0 9
  169.06438 93.0 93
  171.04323 14.0 14
  172.04828 5.0 5
  173.02238 16.0 16
  174.0078 6.0 6
  176.054 6.0 6
  183.0457 46.0 46
  184.04791 7.0 7
  185.01979 5.0 5
  185.05957 29.0 29
  186.05592 5.0 5
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  187.04338 20.0 20
  188.04617 7.0 7
  189.05595 41.0 41
  191.06123 5.0 5
  195.03868 8.0 8
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  201.04698 13.0 13
  201.05424 11.0 11
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  211.03099 22.0 22
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  214.0244 24.0 24
  214.03348 5.0 5
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  230.05661 10.0 10
  239.03519 36.0 36
  241.04372 6.0 6
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  254.96904 9.0 9
  255.02902 854.0 853
  256.03107 138.0 138
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  258.03 10.0 10
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  270.73871 6.0 6
  282.8653 6.0 6
  283.02444 1000.0 999
  284.02783 136.0 136
  284.03976 64.0 64
  285.03848 638.0 637
  286.04309 86.0 86
  287.0416 25.0 25
  339.00818 6.0 6
  377.05002 7.0 7
//