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MassBank Record: TY000227

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: TY000227
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 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 10.743333 min
AC$CHROMATOGRAPHY: SOLVENT A 5 mM ammonium acetate
AC$CHROMATOGRAPHY: SOLVENT B CH3CN

MS$FOCUSED_ION: BASE_PEAK 593.158300

PK$SPLASH: splash10-0006-0000090100-a9dc278b3bbc2c24d818
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
  593.158300 53136485.000000 999
  593.369000 823508.000000 15
  593.579600 1175729.000000 22
  593.884000 736499.000000 14
  594.141700 16766293.000000 315
  594.657100 400450.000000 8
  594.914900 302040.000000 6
  595.149300 4591314.000000 86
  596.134300 308565.000000 6
  629.120800 938267.000000 18
  656.134800 2504535.000000 47
  657.144500 991710.000000 19
  658.154800 302040.000000 6
  707.132000 5789970.000000 109
  707.949900 195331.000000 4
  708.154500 2191448.000000 41
  709.152200 616173.000000 12
  711.098400 274910.000000 5
  1187.315100 1796565.000000 34
  1188.308600 1090333.000000 20
  1189.335800 361919.000000 7
//

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