ACCESSION: MSBNK-RIKEN-PR306890
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$SPLASH: splash10-067i-0090300000-3167ebaf9b5c503d6a12
PK$NUM_PEAK: 57
PK$PEAK: m/z int. rel.int.
  127.72338 6.0 6
  133.10854 7.0 7
  140.9926 7.0 7
  144.5829 7.0 7
  148.99049 6.0 6
  150.99944 28.0 28
  163.00336 8.0 8
  169.06053 7.0 7
  177.01897 8.0 8
  178.99178 6.0 6
  178.9994 8.0 8
  181.12584 6.0 6
  183.03561 10.0 10
  183.04208 11.0 11
  183.05251 10.0 10
  189.05313 7.0 7
  190.9937 6.0 6
  195.0471 8.0 8
  200.04926 6.0 6
  211.03554 10.0 10
  211.04388 19.0 19
  212.03897 6.0 6
  213.05635 14.0 14
  214.02342 6.0 6
  216.03276 7.0 7
  216.07803 7.0 7
  226.01717 6.0 6
  227.03473 383.0 383
  228.03198 24.0 24
  228.04095 49.0 49
  228.06067 6.0 6
  229.03281 7.0 7
  229.04515 21.0 21
  231.06544 6.0 6
  231.48904 6.0 6
  236.05948 8.0 8
  240.03465 9.0 9
  241.05096 8.0 8
  243.02771 6.0 6
  255.02817 608.0 607
  255.05873 7.0 7
  256.03165 127.0 127
  257.02206 12.0 12
  257.03201 6.0 6
  257.0499 8.0 8
  268.03671 7.0 7
  278.47763 6.0 6
  284.03241 896.0 895
  285.03644 318.0 318
  285.05844 14.0 14
  286.03049 14.0 14
  286.04117 52.0 52
  317.44464 13.0 13
  327.05618 11.0 11
  412.67465 6.0 6
  417.08133 1000.0 999
  417.13968 7.0 7
//