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MassBank Record: TY000134

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

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

ACCESSION: TY000134
RECORD_TITLE: Fortunellin; LC-ESI-ITTOF; MS; [M+H]+
DATE: 2016.01.19 (Created 2010.07.16, modified 2011.05.06)
AUTHORS: Toshimitsu HAYASHI, Ken TANAKA
LICENSE: CC BY-SA

CH$NAME: Fortunellin
CH$NAME: Acacetin-7-O-neohesperidoside
CH$NAME: 5-hydroxy-2-(4-methoxyphenyl)-7-[3,4,5-trihydroxy-6-[(3,4,5-trihydroxy-6-methyl-oxan-2-yl)oxymethyl]oxan-2-yl]oxy-chromen-4-one
CH$NAME: 7-[[2-O-(6-Deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranosyl]oxy]-5-hydroxy-2-(4-methoxyphenyl)-4H-1-benzopyran-4-one
CH$NAME: Acac-7-Glc-2pp-Man
CH$COMPOUND_CLASS: Natural Product; Flavonoid
CH$FORMULA: C28H32O14
CH$EXACT_MASS: 592.17921
CH$SMILES: C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2OC3=CC(=C4C(=C3)OC(=CC4=O)C5=CC=C(C=C5)OC)O)CO)O)O)O)O)O
CH$IUPAC: InChI=1S/C28H32O14/c1-11-21(32)23(34)25(36)27(38-11)42-26-24(35)22(33)19(10-29)41-28(26)39-14-7-15(30)20-16(31)9-17(40-18(20)8-14)12-3-5-13(37-2)6-4-12/h3-9,11,19,21-30,32-36H,10H2,1-2H3/t11-,19+,21-,22+,23+,24-,25+,26+,27-,28+/m0/s1
CH$LINK: CAS 20633-93-6
CH$LINK: CHEMSPIDER 16498777
CH$LINK: INCHIKEY MLWDGPFGTFOLRJ-CUVHLRMHSA-N
CH$LINK: KNAPSACK C00004206
CH$LINK: PUBCHEM CID:5317385

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 13.385000 min
AC$CHROMATOGRAPHY: SOLVENT A 5 mM ammonium acetate
AC$CHROMATOGRAPHY: SOLVENT B CH3CN

MS$FOCUSED_ION: BASE_PEAK 593.193200

PK$SPLASH: splash10-0006-0010090000-50adc4f0985f9581b77d
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
  242.049100 356679.000000 18
  270.055200 116687.000000 6
  285.071000 4342471.000000 218
  286.077800 304153.000000 15
  447.129600 378962.000000 19
  593.193200 19854734.000000 999
  593.427300 324809.000000 16
  593.684800 362294.000000 18
  593.919000 205816.000000 10
  594.200100 7020894.000000 353
  594.949900 116687.000000 6
  595.184300 1539344.000000 77
  596.192800 116687.000000 6
  615.159400 779510.000000 39
  616.160800 205816.000000 10
  631.135400 136469.000000 7
  1185.352500 1023346.000000 51
  1186.378400 695842.000000 35
  1187.371500 160814.000000 8
  1207.356200 183097.000000 9
  1208.358100 88255.000000 4
//

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