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MassBank Record: MSBNK-RIKEN-PR308777

Kaempferol-3-O-glucoside-2''-p-coumaroyl; LC-ESI-QTOF; MS2

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

ACCESSION: MSBNK-RIKEN-PR308777
RECORD_TITLE: Kaempferol-3-O-glucoside-2''-p-coumaroyl; 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: Annotation level-1

CH$NAME: Kaempferol-3-O-glucoside-2''-p-coumaroyl
CH$COMPOUND_CLASS: Flavonol O-glycosides
CH$FORMULA: C30H26O13
CH$EXACT_MASS: 594.525
CH$SMILES: OCC1OC(OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC=C(O)C=C2)C(OC(=O)C=CC2=CC=C(O)C=C2)C(O)C1O
CH$IUPAC: InChI=1S/C30H26O13/c31-13-21-24(37)26(39)29(42-22(36)10-3-14-1-6-16(32)7-2-14)30(41-21)43-28-25(38)23-19(35)11-18(34)12-20(23)40-27(28)15-4-8-17(33)9-5-15/h1-12,21,24,26,29-35,37,39H,13H2
CH$LINK: INCHIKEY IKONEAPXVKTZFF-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$CHROMATOGRAPHY: CAPILLARY_VOLTAGE +3.00 kV
AC$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 5.32
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 593.13006

PK$SPLASH: splash10-000i-0090010000-5512532ba2758fad37cc
PK$NUM_PEAK: 60
PK$PEAK: m/z int. rel.int.
  65.00314 43.0 5
  88.99232 18.0 2
  101.02602 26.0 3
  112.72016 24.0 3
  117.03732 27.0 3
  119.04533 51.0 6
  145.02676 207.0 26
  151.00056 261.0 33
  154.04797 25.0 3
  154.81749 18.0 2
  159.04692 19.0 2
  162.9985 47.0 6
  163.0363 105.0 13
  164.05049 24.0 3
  165.05147 58.0 7
  185.05743 19.0 2
  187.03831 35.0 4
  192.00397 33.0 4
  201.83447 18.0 2
  206.56931 20.0 3
  213.0462 38.0 5
  213.05403 101.0 13
  223.29517 23.0 3
  227.02742 78.0 10
  227.03802 52.0 7
  229.05084 66.0 8
  229.4317 20.0 3
  230.06613 25.0 3
  231.05257 33.0 4
  238.06512 33.0 4
  240.71457 33.0 4
  241.05386 68.0 9
  243.05342 22.0 3
  245.07039 24.0 3
  255.02731 49.0 6
  255.03833 27.0 3
  257.039 100.0 13
  257.05112 142.0 18
  268.02884 21.0 3
  283.01562 65.0 8
  284.02499 43.0 5
  284.03299 114.0 14
  284.04425 72.0 9
  285.03925 7891.0 999
  285.47568 18.0 2
  286.03702 406.0 51
  286.04468 1001.0 127
  287.0426 172.0 22
  287.06271 25.0 3
  288.04028 35.0 4
  294.0011 21.0 3
  307.0816 745.0 94
  308.08356 137.0 17
  308.63297 20.0 3
  309.07852 18.0 2
  404.16907 22.0 3
  447.09091 77.0 10
  448.09579 29.0 4
  552.93994 22.0 3
  593.13031 1400.0 177
//

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