ACCESSION: MSBNK-RIKEN-PR306902
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$SPLASH: splash10-067i-0090400000-d8a188005b622678cc28
PK$NUM_PEAK: 50
PK$PEAK: m/z int. rel.int.
  129.0376 10.0 10
  139.05316 10.0 10
  141.08 6.0 6
  141.40622 7.0 7
  151.00275 29.0 29
  156.05084 6.0 6
  163.00729 5.0 5
  164.995 6.0 6
  167.05182 13.0 13
  175.6058 5.0 5
  183.0343 10.0 10
  183.04636 16.0 16
  185.05922 9.0 9
  187.03731 7.0 7
  187.0708 9.0 9
  190.99947 6.0 6
  193.04596 6.0 6
  210.03284 5.0 5
  213.06776 9.0 9
  219.02202 6.0 6
  227.0352 286.0 286
  228.03966 62.0 62
  229.05347 13.0 13
  230.03442 8.0 8
  230.05258 5.0 5
  230.22644 9.0 9
  231.0652 5.0 5
  255.02823 518.0 517
  256.01791 9.0 9
  256.03076 90.0 90
  256.0437 26.0 26
  256.34985 5.0 5
  257.03424 11.0 11
  258.00049 5.0 5
  266.06918 5.0 5
  269.03329 7.0 7
  271.39697 7.0 7
  283.013 6.0 6
  284.03006 691.0 690
  284.05209 21.0 21
  285.03699 312.0 312
  285.87305 6.0 6
  286.0296 7.0 7
  286.0433 17.0 17
  286.06491 6.0 6
  287.03796 9.0 9
  327.03748 5.0 5
  327.056 17.0 17
  357.06573 5.0 5
  417.08194 1000.0 999
//