MassBank Record: TY000122

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Amentoflavone; LC-ESI-ITTOF; MS; [M-H]-

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

ACCESSION: TY000122
RECORD_TITLE: Amentoflavone; LC-ESI-ITTOF; MS; [M-H]-
DATE: 2016.01.19 (Created 2010.07.12, modified 2011.05.06)
AUTHORS: Toshimitsu HAYASHI, Ken TANAKA
LICENSE: CC BY-SA

CH$NAME: Amentoflavone
CH$NAME: 8-[5-(5,7-Dihydroxy-4-oxo-4H-1-benzopyran-2-yl)-2-hydroxyphenyl]-5,7-dihydroxy-2-(4-hydroxyphenyl)-4H-1-benzopyran-4-one
CH$NAME: 4',4''',5,5'',7,7''-Hexahydroxy-3''',8-biflavone
CH$NAME: Didemethyl-ginkgetin
CH$NAME: Amenthoflavone
CH$NAME: I3',II8-Biapigenin
CH$NAME: Tridemethylsciadopitysin
CH$COMPOUND_CLASS: Natural Product; Flavonoid
CH$FORMULA: C30H18O10
CH$EXACT_MASS: 538.09000
CH$SMILES: O=C(C=2)c(c(O)1)c(OC2c(c3)cc(c(c54)c(O)cc(O)c4C(=O)C=C(c(c6)ccc(c6)O)O5)c(O)c3)cc(O)c1
CH$IUPAC: InChI=1S/C30H18O10/c31-15-4-1-13(2-5-15)24-12-23(38)29-21(36)10-20(35)27(30(29)40-24)17-7-14(3-6-18(17)33)25-11-22(37)28-19(34)8-16(32)9-26(28)39-25/h1-12,31-36H
CH$LINK: CAS 1617-53-4
CH$LINK: INCHIKEY YUSWMAULDXZHPY-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID20167225

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 15.864117 min
AC$CHROMATOGRAPHY: SOLVENT (A)5 mM ammonium acetate, (B)CH3CN

MS$FOCUSED_ION: BASE_PEAK 537.080800

PK$SPLASH: splash10-000i-1000090000-7e19161509edcc2088ae
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
  268.043700 198825.000000 6
  375.054400 459265.000000 15
  417.054200 164619.000000 5
  536.056800 129742.000000 4
  537.080800 31177588.000000 999
  537.303500 519595.000000 17
  537.504000 638868.000000 20
  537.793700 305605.000000 10
  538.083400 10127106.000000 324
  538.484700 206760.000000 7
  538.797000 191743.000000 6
  539.087000 2023702.000000 65
  540.091500 260826.000000 8
  541.074500 102618.000000 3
  1069.982600 164619.000000 5
  1075.175400 4402710.000000 141
  1076.183900 2920543.000000 94
  1077.192900 1214087.000000 39
  1078.139300 262440.000000 8
//