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MassBank Record: TY000230

Fortunellin; LC-ESI-ITTOF; MS2; [M-H]-

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

ACCESSION: TY000230
RECORD_TITLE: Fortunellin; LC-ESI-ITTOF; MS2; [M-H]-
DATE: 2016.01.19 (Created 2010.10.15, modified 2011.05.06)
AUTHORS: Toshimitsu HAYASHI, Ken TANAKA
LICENSE: CC BY-SA

CH$NAME: Fortunellin
CH$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$MASS_SPECTROMETRY: MS_TYPE MS2
AC$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 14.288700 min
AC$CHROMATOGRAPHY: SOLVENT A 5 mM ammonium acetate
AC$CHROMATOGRAPHY: SOLVENT B CH3CN

MS$FOCUSED_ION: BASE_PEAK 268.032200
MS$FOCUSED_ION: PRECURSOR_M/Z 591.171200

PK$SPLASH: splash10-0159-0090000000-50c5d440f7e49f387865
PK$NUM_PEAK: 24
PK$PEAK: m/z int. rel.int.
  211.037600 14436.000000 5
  240.044700 34059.000000 12
  267.057700 48538.000000 16
  268.032200 2939230.000000 999
  268.189600 50596.000000 17
  268.331200 74004.000000 25
  268.535900 38563.000000 13
  269.040000 640213.000000 218
  269.371100 19863.000000 7
  270.034000 74433.000000 25
  279.061700 16538.000000 6
  281.039700 51041.000000 17
  282.055600 15575.000000 5
  283.057000 2545666.000000 865
  283.218700 43239.000000 15
  283.364300 58659.000000 20
  283.574600 31338.000000 11
  284.060300 642296.000000 218
  285.065400 54453.000000 19
  297.065500 23116.000000 8
  305.068800 21546.000000 7
  325.074400 63542.000000 22
  367.083700 21604.000000 7
  471.129300 18544.000000 6
//

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