ACCESSION: MSBNK-RIKEN-PR306899
RECORD_TITLE: Kaempferol-3-O-arabinoside; 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$NAME: Kaempferol-3-O-arabinoside
CH$COMPOUND_CLASS: Flavonoid-3-O-glycosides
CH$FORMULA: C₂₀H₁₈O₁₀
CH$EXACT_MASS: 418.354
CH$SMILES: OC1COC(OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC=C(O)C=C2)C(O)C1O
CH$IUPAC: InChI=1S/C20H18O10/c21-9-3-1-8(2-4-9)18-19(30-20-17(27)15(25)12(24)7-28-20)16(26)14-11(23)5-10(22)6-13(14)29-18/h1-6,12,15,17,20-25,27H,7H2
CH$LINK: INCHIKEY RNVUDWOQYYWXBJ-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 4.4715
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 417.0827203

PK$SPLASH: splash10-056r-0390000000-16d58ac8e3b100266962
PK$NUM_PEAK: 58
PK$PEAK: m/z int. rel.int.
  63.02645 8.0 8
  88.51208 9.0 9
  108.01904 15.0 15
  117.03736 8.0 8
  135.01149 13.0 13
  137.00513 9.0 9
  137.01469 9.0 9
  139.0486 17.0 17
  139.05653 10.0 10
  141.03694 21.0 21
  143.05074 38.0 38
  150.99791 16.0 16
  155.04727 8.0 8
  157.02548 15.0 15
  158.66393 8.0 8
  159.03944 13.0 13
  160.73689 19.0 19
  166.02325 7.0 7
  167.05415 13.0 13
  168.24529 11.0 11
  169.04417 12.0 12
  182.03207 38.0 38
  182.04054 10.0 10
  183.04321 284.0 284
  184.01523 10.0 10
  184.04196 11.0 11
  184.04849 13.0 13
  185.01591 27.0 27
  185.02176 60.0 60
  187.03206 11.0 11
  187.04051 12.0 12
  188.04286 12.0 12
  190.99443 8.0 8
  198.03954 7.0 7
  199.03391 24.0 24
  201.53107 11.0 11
  210.01955 19.0 19
  210.03262 16.0 16
  211.03635 46.0 46
  211.05296 20.0 20
  212.03093 25.0 25
  213.01703 22.0 22
  214.02087 9.0 9
  214.03906 8.0 8
  227.03372 1000.0 999
  228.03764 110.0 110
  228.15367 11.0 11
  228.37415 14.0 14
  229.03076 36.0 36
  229.04301 9.0 9
  230.04552 8.0 8
  231.95139 7.0 7
  238.01839 9.0 9
  244.57968 13.0 13
  255.02718 496.0 496
  256.03525 115.0 115
  257.04083 13.0 13
  285.04633 8.0 8
//