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MassBank Record: TY000223

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

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

ACCESSION: TY000223
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 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$CHROMATOGRAPHY: SOLVENT A 5 mM ammonium acetate
AC$CHROMATOGRAPHY: SOLVENT 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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