MassBank Record: TY000223



 Juglanin; LC-ESI-ITTOF; MS; [M-H]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: TY000223
RECORD_TITLE: Juglanin; LC-ESI-ITTOF; MS; [M-H]-
DATE: 2016.01.19 (2010.10.15, 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 NEGATIVE AC$MASS_SPECTROMETRY: CDL_TEMPERATURE 200 C AC$MASS_SPECTROMETRY: INTERFACE_VOLTAGE -3.50 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 12.596667 min AC$CHROMATOGRAPHY: SOLVENT (A)5 mM ammonium acetate, (B)CH3CN
MS$FOCUSED_ION: BASE_PEAK 417.083500
PK$SPLASH: splash10-014i-0010900030-45dfdd37c7df3e65d686 PK$NUM_PEAK: 21 PK$PEAK: m/z int. rel.int. 284.027900 1032050.000000 12 285.032900 10143504.000000 121 286.055900 606686.000000 7 417.083500 83561343.000000 999 417.279800 1483549.000000 18 417.436800 1815751.000000 22 417.711700 1113952.000000 13 418.085000 19716778.000000 236 419.087700 2999867.000000 36 420.091600 508063.000000 6 480.077800 1135283.000000 14 531.075800 6539166.000000 78 532.072800 1951628.000000 23 533.070700 828633.000000 10 835.166700 26187891.000000 313 836.166700 10976836.000000 131 837.167400 3894249.000000 47 838.196500 817586.000000 10 871.177500 319310.000000 4 1253.748100 365270.000000 4 1254.258600 350518.000000 4 //

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