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MassBank Record: TY000222

Juglanin; LC-ESI-ITTOF; MS; [M+H]+

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: TY000222
RECORD_TITLE: Juglanin; LC-ESI-ITTOF; MS; [M+H]+
DATE: 2016.01.19 (Created 2010.10.15, modified 2011.05.06)
AUTHORS: Toshimitsu HAYASHI, Ken TANAKA
LICENSE: CC BY-SA

CH$NAME: Juglanin
CH$NAME: 3-(alpha-L-Arabinofuranosyloxy)-5,7-dihydroxy-2-(4-hydroxyphenyl)-4H-1-benzopyran-4-one
CH$NAME: 3,4',5,7-Tetrahydroxy-flavone 3-alpha-L-arabinofuranoside
CH$NAME: alpha-L-5,7-Dihydroxy-2-(p-hydroxyphenyl)-4-oxo-4H-1-benzopyran-3-yl arabinofuranoside
CH$NAME: alpha-L-Kaempferol-3 arabinofuranoside
CH$NAME: 5,7,4'-Trihydroxyflavone 3-alpha-L-arabinofuranoside
CH$NAME: Euglanin
CH$NAME: Juglanin (Juglans)
CH$NAME: Kaempferol 3-O-arabinoside
CH$NAME: Kaempferol 3-O-alpha-L-arabinofuranoside
CH$NAME: Kaempferol 3-arabinoside
CH$COMPOUND_CLASS: Natural Product; Flavonoid
CH$FORMULA: C20H18O10
CH$EXACT_MASS: 418.09000
CH$SMILES: OCC(O1)C(O)C(O)C1OC(C(=O)2)=C(c(c4)ccc(O)c4)Oc(c3)c(c(O)cc(O)3)2
CH$IUPAC: InChI=1S/C20H18O10/c21-7-13-15(25)17(27)20(29-13)30-19-16(26)14-11(24)5-10(23)6-12(14)28-18(19)8-1-3-9(22)4-2-8/h1-6,13,15,17,20-25,27H,7H2/t13-,15-,17+,20-/m0/s1
CH$LINK: CAS 5041-67-8
CH$LINK: INCHIKEY POQICXMTUPVZMX-UXYNSRGZSA-N

AC$INSTRUMENT: LCMS-IT-TOF
AC$INSTRUMENT_TYPE: LC-ESI-ITTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: CDL_TEMPERATURE 200 C
AC$MASS_SPECTROMETRY: INTERFACE_VOLTAGE +4.50 kV
AC$MASS_SPECTROMETRY: SCANNING 0.1 sec/scan (m/z = 200-2000)
AC$CHROMATOGRAPHY: COLUMN_NAME Waters Atlantis T3 (2.1 x 150 mm, 5 um)
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 40 C
AC$CHROMATOGRAPHY: FLOW_GRADIENT 10 % B to 100 % B/40 min
AC$CHROMATOGRAPHY: FLOW_RATE 0.2 ml/min
AC$CHROMATOGRAPHY: RETENTION_TIME 12.793333 min
AC$CHROMATOGRAPHY: SOLVENT A 5 mM ammonium acetate
AC$CHROMATOGRAPHY: SOLVENT B CH3CN

MS$FOCUSED_ION: BASE_PEAK 287.053900

PK$SPLASH: splash10-000i-0090400010-b9c0078ae7f0d856faba
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
  287.053900 2368635.000000 999
  287.200400 29812.000000 13
  287.347000 44445.000000 19
  287.575100 33147.000000 14
  288.047900 313641.000000 132
  289.059900 44475.000000 19
  303.047100 59692.000000 25
  419.094500 667187.000000 281
  419.527400 17174.000000 7
  420.098400 190047.000000 80
  421.083800 17770.000000 7
  435.080700 20452.000000 9
  436.103600 11691.000000 5
  441.074500 470417.000000 198
  442.084200 59747.000000 25
  457.059700 60344.000000 25
  458.046400 11691.000000 5
  459.054700 11174.000000 5
  647.634100 20452.000000 9
  859.178900 292630.000000 123
  860.165000 122605.000000 52
  861.179900 44113.000000 19
  875.110600 11691.000000 5
//

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