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MassBank Record: TY000135

Fortunellin; LC-ESI-ITTOF; MS; [M+CH3COOH-H]-

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

ACCESSION: TY000135
RECORD_TITLE: Fortunellin; LC-ESI-ITTOF; MS; [M+CH3COOH-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 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 13.289117 min
AC$CHROMATOGRAPHY: SOLVENT A 5 mM ammonium acetate
AC$CHROMATOGRAPHY: SOLVENT B CH3CN

MS$FOCUSED_ION: BASE_PEAK 651.196500

PK$SPLASH: splash10-0udl-0110069200-e60d21b182467b29e25d
PK$NUM_PEAK: 36
PK$PEAK: m/z int. rel.int.
  268.032200 162075.000000 9
  283.057000 230369.000000 12
  590.983800 188417.000000 10
  591.170700 15492871.000000 818
  591.381000 193025.000000 10
  591.591300 270411.000000 14
  591.941900 219367.000000 12
  592.175800 4259350.000000 225
  592.900900 105559.000000 6
  593.181700 1510186.000000 80
  627.145900 220502.000000 12
  628.132900 220502.000000 12
  629.144900 227504.000000 12
  651.196500 18922569.000000 999
  651.638000 372801.000000 20
  652.202300 5592952.000000 295
  653.208900 1583548.000000 84
  654.167100 2595179.000000 137
  655.175200 563051.000000 30
  705.165700 6113883.000000 323
  706.161300 1883662.000000 99
  707.157500 385118.000000 20
  708.154500 128260.000000 7
  888.937700 196554.000000 10
  951.664100 162075.000000 9
  1017.049100 128260.000000 7
  1183.344900 2220962.000000 117
  1184.369900 1224244.000000 65
  1185.362200 706561.000000 37
  1186.355000 267635.000000 14
  1191.424500 196554.000000 10
  1243.357800 2136642.000000 113
  1243.866200 128260.000000 7
  1244.374600 1499701.000000 79
  1245.391700 533348.000000 28
  1246.375400 162075.000000 9
//

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