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MassBank Record: TY000226

Kaempferol 3-O-neohesperidoside; LC-ESI-ITTOF; MS; [M+H]+

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

ACCESSION: TY000226
RECORD_TITLE: Kaempferol 3-O-neohesperidoside; 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$NAME: Kaempferol 3-O-neohesperidoside
CH$NAME: 3-[[2-O-(6-Deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranosyl]oxy]-5,7-dihydroxy-2-(4-hydroxyphenyl)-4H-1-benzopyran-4-one
CH$NAME: 3,4',5,7-Tetrahydroxy-flavone 3-[2-O-(6-deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranoside]
CH$NAME: Kaempferol 3-O-alpha-L-rhamnopyranosyl-(12)-beta-D-glucopyranoside
CH$NAME: Kaempferol 3-O-beta-neohesperidoside
CH$NAME: Kaempferol 3-neohesperidoside
CH$COMPOUND_CLASS: Natural Product; Flavonoid
CH$FORMULA: C27H30O15
CH$EXACT_MASS: 594.15847
CH$SMILES: c(c5)(O)cc(c(c51)C(C(OC(O4)C(C(C(C4CO)O)O)OC(O3)(C(C(C(C3C)O)O)O)[H])=C(c(c2)ccc(O)c2)O1)=O)O
CH$IUPAC: InChI=1S/C27H30O15/c1-9-17(32)20(35)22(37)26(38-9)42-25-21(36)18(33)15(8-28)40-27(25)41-24-19(34)16-13(31)6-12(30)7-14(16)39-23(24)10-2-4-11(29)5-3-10/h2-7,9,15,17-18,20-22,25-33,35-37H,8H2,1H3/t9-,15+,17-,18+,20+,21-,22+,25+,26-,27-/m0/s1
CH$LINK: CAS 32602-81-6
CH$LINK: INCHIKEY OHOBPOYHROOXEI-JWMUNMLDSA-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 10.668333 min
AC$CHROMATOGRAPHY: SOLVENT A 5 mM ammonium acetate
AC$CHROMATOGRAPHY: SOLVENT B CH3CN

MS$FOCUSED_ION: BASE_PEAK 287.053900

PK$SPLASH: splash10-000j-0090150000-32945252786e1d5a568f
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
  287.053900 14755060.000000 999
  287.200400 184989.000000 13
  287.395900 294365.000000 20
  287.575100 188976.000000 13
  288.064200 1791451.000000 121
  289.059900 279060.000000 19
  449.102800 2943209.000000 199
  450.101300 524134.000000 35
  451.100800 146008.000000 10
  595.160900 6347207.000000 430
  595.606400 130388.000000 9
  595.934800 73270.000000 5
  596.169400 2701287.000000 183
  596.591800 50576.000000 3
  596.920400 88055.000000 6
  597.178700 603157.000000 41
  598.188900 108284.000000 7
  640.245400 108284.000000 7
  741.227000 1052114.000000 71
  742.221500 472762.000000 32
  743.242900 146008.000000 10
  887.291400 196584.000000 13
//

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