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MassBank Record: MSBNK-RIKEN-PR306721

Kaempferol-3-O-glucoside-3''-rhamnoside; LC-ESI-QTOF; MS2

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

ACCESSION: MSBNK-RIKEN-PR306721
RECORD_TITLE: Kaempferol-3-O-glucoside-3''-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$NAME: Kaempferol-3-O-glucoside-3''-rhamnoside
CH$COMPOUND_CLASS: Flavonoid-3-O-glycosides
CH$FORMULA: C27H30O15
CH$EXACT_MASS: 594.522
CH$SMILES: CC1OC(OC2C(O)C(CO)OC(OC3=C(OC4=CC(O)=CC(O)=C4C3=O)C3=CC=C(O)C=C3)C2O)C(O)C(O)C1O
CH$IUPAC: InChI=1S/C27H30O15/c1-9-17(32)20(35)21(36)26(38-9)41-24-18(33)15(8-28)40-27(22(24)37)42-25-19(34)16-13(31)6-12(30)7-14(16)39-23(25)10-2-4-11(29)5-3-10/h2-7,9,15,17-18,20-22,24,26-33,35-37H,8H2,1H3
CH$LINK: INCHIKEY YFPYXTNSQOUHPS-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 4.151183
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 593.1511938

PK$SPLASH: splash10-0a6r-0190000000-a2296395e420b7af4840
PK$NUM_PEAK: 69
PK$PEAK: m/z int. rel.int.
  79.01787 6.0 6
  93.03368 15.0 15
  97.03228 8.0 8
  107.01231 22.0 22
  135.00409 33.0 33
  135.01259 8.0 8
  141.07547 11.0 11
  144.04929 7.0 7
  145.02957 5.0 5
  148.0188 6.0 6
  151.007 21.0 21
  159.04504 24.0 24
  161.05327 7.0 7
  162.99951 24.0 24
  163.00882 6.0 6
  164.00925 7.0 7
  165.01559 5.0 5
  169.05449 9.0 9
  169.06512 6.0 6
  169.07135 5.0 5
  171.03886 12.0 12
  171.04662 13.0 13
  173.01787 8.0 8
  183.0495 11.0 11
  185.02507 7.0 7
  185.05777 32.0 32
  185.06493 24.0 24
  187.04085 39.0 39
  189.05182 15.0 15
  190.06421 6.0 6
  195.03703 7.0 7
  197.06172 8.0 8
  199.04271 15.0 15
  201.05579 11.0 11
  211.039 57.0 57
  212.04015 12.0 12
  213.05208 16.0 16
  214.02986 5.0 5
  214.03862 6.0 6
  215.02998 7.0 7
  223.03143 9.0 9
  227.03297 504.0 503
  228.03674 81.0 81
  228.05244 12.0 12
  229.04912 218.0 218
  230.04083 6.0 6
  230.05746 38.0 38
  239.03621 23.0 23
  240.04132 45.0 45
  241.04634 20.0 20
  251.94119 6.0 6
  255.02872 1000.0 999
  255.05241 5.0 5
  256.02789 108.0 108
  256.04016 79.0 79
  257.03323 30.0 30
  257.04514 70.0 70
  258.03589 10.0 10
  258.04727 8.0 8
  259.04443 6.0 6
  267.02417 9.0 9
  267.04147 5.0 5
  268.04572 9.0 9
  283.0256 8.0 8
  284.0303 205.0 205
  285.03754 231.0 231
  286.04056 25.0 25
  367.2702 6.0 6
  375.27982 6.0 6
//

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