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MassBank Record: MSBNK-RIKEN-PR306095

Kaempferol-3-O-rhamnoside-7-O-rhamnoside; LC-ESI-QTOF; MS2

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: MSBNK-RIKEN-PR306095
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$SPLASH: splash10-0540-0190000000-26c221e7ad4b06ce6ef1
PK$NUM_PEAK: 75
PK$PEAK: m/z int. rel.int.
  93.02911 6.0 6
  109.02625 13.0 13
  131.05093 7.0 7
  135.00764 20.0 20
  136.01634 8.0 8
  137.01964 5.0 5
  143.04314 7.0 7
  147.00877 9.0 9
  151.00047 36.0 36
  152.00615 6.0 6
  154.03944 14.0 14
  154.04442 26.0 26
  155.04903 31.0 31
  158.02901 5.0 5
  159.04111 27.0 27
  160.0452 6.0 6
  160.05185 7.0 7
  161.99535 5.0 5
  163.00363 21.0 21
  165.01707 41.0 41
  168.05232 12.0 12
  169.06207 72.0 72
  182.0258 6.0 6
  183.04051 22.0 22
  183.04889 32.0 32
  184.04633 13.0 13
  184.05708 10.0 10
  185.02507 14.0 14
  185.05609 49.0 49
  185.06412 15.0 15
  186.0605 5.0 5
  186.07141 10.0 10
  187.03693 36.0 36
  187.07599 6.0 6
  188.03583 5.0 5
  189.05327 44.0 44
  195.0416 24.0 24
  197.06042 17.0 17
  198.02412 17.0 17
  199.03854 29.0 29
  211.03783 44.0 44
  212.04265 12.0 12
  213.04996 23.0 23
  213.05873 16.0 16
  214.02744 21.0 21
  215.03461 30.0 30
  218.04955 9.0 9
  227.03636 142.0 142
  228.02919 8.0 8
  228.04135 11.0 11
  229.04581 20.0 20
  229.05424 16.0 16
  239.03082 25.0 25
  239.04112 10.0 10
  240.04277 12.0 12
  241.04498 15.0 15
  241.06151 11.0 11
  242.95833 6.0 6
  243.03093 20.0 20
  244.03566 8.0 8
  255.02858 821.0 820
  256.03381 117.0 117
  256.26141 6.0 6
  257.03448 30.0 30
  257.04553 55.0 55
  258.04437 7.0 7
  258.0578 5.0 5
  267.02515 8.0 8
  271.07324 8.0 8
  283.02341 1000.0 999
  283.06738 5.0 5
  284.02731 200.0 200
  285.03842 665.0 664
  286.04358 156.0 156
  287.04221 9.0 9
//

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