ACCESSION: MSBNK-RIKEN-PR306911
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$SPLASH: splash10-004i-0390000000-420dc59a35772235c80b
PK$NUM_PEAK: 68
PK$PEAK: m/z int. rel.int.
  91.02001 9.0 9
  95.55985 7.0 7
  104.02886 11.0 11
  108.01539 8.0 8
  131.05273 16.0 16
  132.01869 6.0 6
  132.0247 12.0 12
  135.0085 8.0 8
  136.00784 11.0 11
  136.0143 13.0 13
  139.05504 28.0 28
  143.04417 10.0 10
  149.01973 11.0 11
  151.01311 8.0 8
  155.04532 10.0 10
  156.04918 13.0 13
  157.02036 7.0 7
  158.04004 14.0 14
  159.04401 34.0 34
  159.05339 8.0 8
  160.04076 10.0 10
  160.37227 7.0 7
  162.99619 10.0 10
  163.00418 9.0 9
  167.03957 10.0 10
  167.04604 18.0 18
  168.05708 9.0 9
  169.05713 9.0 9
  172.0504 14.0 14
  182.03281 24.0 24
  182.04117 48.0 48
  183.04373 330.0 330
  183.15027 7.0 7
  184.04207 11.0 11
  184.04956 7.0 7
  185.01305 8.0 8
  185.02673 50.0 50
  185.0493 13.0 13
  187.03432 16.0 16
  187.04193 19.0 19
  187.45961 13.0 13
  188.04057 10.0 10
  190.99834 9.0 9
  197.06329 18.0 18
  198.03822 9.0 9
  199.04373 8.0 8
  201.04726 8.0 8
  202.02394 14.0 14
  210.09061 10.0 10
  211.04167 128.0 128
  212.04735 8.0 8
  212.56361 9.0 9
  213.01184 20.0 20
  213.02031 23.0 23
  226.02155 16.0 16
  226.98738 8.0 8
  227.03358 1000.0 999
  228.03865 198.0 198
  228.05006 27.0 27
  229.02998 8.0 8
  229.04247 11.0 11
  241.06104 7.0 7
  255.02985 423.0 423
  256.02118 36.0 36
  256.03265 140.0 140
  269.06601 12.0 12
  270.41852 8.0 8
  285.04465 9.0 9
//