ACCESSION: MSBNK-RIKEN-PR306923
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$SPLASH: splash10-004i-0490000000-342db1c3402a3f8dc9ff
PK$NUM_PEAK: 61
PK$PEAK: m/z int. rel.int.
  83.01221 9.0 9
  93.03002 10.0 10
  93.0342 8.0 8
  93.0538 8.0 8
  117.03123 32.0 32
  128.06172 12.0 12
  129.03503 20.0 20
  132.01999 11.0 11
  136.0148 25.0 25
  143.04468 10.0 10
  143.05202 19.0 19
  144.04366 10.0 10
  144.05727 10.0 10
  145.02379 8.0 8
  145.06551 8.0 8
  154.04608 8.0 8
  155.04951 18.0 18
  161.01906 9.0 9
  163.00237 13.0 13
  167.04854 11.0 11
  171.04494 40.0 40
  172.0407 9.0 9
  175.02472 11.0 11
  182.03625 104.0 104
  183.04282 274.0 274
  184.05022 72.0 72
  185.02031 88.0 88
  185.07141 9.0 9
  186.03061 9.0 9
  187.02504 9.0 9
  187.03609 10.0 10
  188.77277 8.0 8
  197.04959 8.0 8
  199.03221 8.0 8
  199.03896 9.0 9
  200.04071 7.0 7
  201.05869 11.0 11
  210.02467 11.0 11
  210.03586 16.0 16
  211.04005 89.0 89
  212.02843 10.0 10
  212.04126 15.0 15
  213.0188 14.0 14
  213.026 14.0 14
  214.02339 8.0 8
  225.57472 10.0 10
  226.93196 8.0 8
  227.03479 1000.0 999
  228.03612 85.0 85
  228.04614 23.0 23
  229.03816 13.0 13
  237.02055 8.0 8
  250.58652 8.0 8
  255.0294 387.0 387
  256.0314 86.0 86
  257.03522 8.0 8
  282.99817 13.0 13
  283.03857 11.0 11
  285.03519 12.0 12
  303.63141 8.0 8
  417.09406 8.0 8
//