ACCESSION: MSBNK-MPI_for_Chemical_Ecology-CE000044
RECORD_TITLE: Amentoflavone; LC-ESI-ITFT; MS2; CE 70 eV; [M+H]+
DATE: 2016.01.19 (Created 2012.04.11, modified 2012.05.21)
AUTHORS: Ales Svatos, Ravi Kumar Maddula, MPI for Chemical Ecology, Jena, Germany
LICENSE: CC BY-NC-SA
COPYRIGHT: Copyright(C) 2011 MPI for Chemical Ecology, Jena, Germany
PUBLICATION: F. Rasche, A. Svatos, R.K. Maddula, C. Boettcher and S. Boecker. Computing fragmentation trees from tandem mass spectrometry data. Anal. Chem., 2011, 83, 1243-1251 doi:10.1021/ac101825k
COMMENT: Acquisition and generation of the data is financially supported by the Max-Planck-Society

CH$NAME: Amentoflavone
CH$COMPOUND_CLASS: Natural Product; Benzopyran
CH$FORMULA: C₃₀H₁₈O₁₀
CH$EXACT_MASS: 538.09000
CH$SMILES: C1=CC(=CC=C1C2=CC(=O)C3=C(O2)C(=C(C=C3O)O)C4=C(C=CC(=C4)C5=CC(=O)C6=C(C=C(C=C6O5)O)O)O)O
CH$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$LINK: PUBCHEM CID:5281600
CH$LINK: INCHIKEY YUSWMAULDXZHPY-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID20167225

AC$INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic; HP-1100 HPLC, Agilent
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: ACTIVATION_PARAMETER q=0.25
AC$MASS_SPECTROMETRY: ACTIVATION_TIME 30 ms
AC$MASS_SPECTROMETRY: AUTOMATIC_GAIN_CONTROL 3.0E5
AC$MASS_SPECTROMETRY: CAPILLARY_TEMPERATURE 275 C
AC$MASS_SPECTROMETRY: CAPILLARY_VOLTAGE 39 V
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 70eV
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: RESOLUTION_SETTING 7500
AC$MASS_SPECTROMETRY: SPRAY_VOLTAGE 4.5 kV
AC$MASS_SPECTROMETRY: TUBE_LENS_VOLTAGE 140 V
AC$CHROMATOGRAPHY: COLUMN_NAME Symmetry C18 Column, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 0min:5%, 24min:95%, 28min:95%, 28.1:5% (acetonitrile)
AC$CHROMATOGRAPHY: FLOW_RATE 0.3 ml/min
AC$CHROMATOGRAPHY: RETENTION_TIME 852.645 s
AC$CHROMATOGRAPHY: SOLVENT A H2O(0.1%HCOOH)
AC$CHROMATOGRAPHY: SOLVENT B CH3CN(0.1%HCOOH)

MS$FOCUSED_ION: PRECURSOR_M/Z 539.09728
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-0udi-0003900000-25032f63ef80927e4582
PK$NUM_PEAK: 45
PK$PEAK: m/z int. rel.int.
  156.291931 1066.168335 1
  177.519135 1013.155884 1
  181.19397 1267.931641 1
  188.470673 1082.979492 1
  251.038879 1396.8302 1
  269.041901 2497.726318 3
  270.05249 8710.787109 9
  295.697113 1234.369019 1
  302.422089 1473.899658 2
  307.061859 1817.140747 2
  311.054321 2574.48877 3
  319.059113 1662.3927 2
  325.045959 5364.636719 6
  335.054779 21378.005859 23
  337.035309 3644.43457 4
  347.055237 23254.091797 25
  359.054718 19223.068359 21
  361.0336 2606.551758 3
  375.050171 12382.976562 13
  376.426056 1203.556396 1
  376.748077 1735.677124 2
  377.065674 261795.453125 280
  378.065369 1216.4104 1
  387.086243 50523.816406 54
  401.065735 13631.748047 15
  402.144928 4401.022461 5
  402.691223 5733.164062 6
  403.044678 932715.75 999
  403.397797 3137.591553 3
  404.044434 6611.291016 7
  413.064514 4655.230957 5
  418.070435 2225.747803 2
  419.075378 14866.270508 16
  421.054352 21233.308594 23
  439.114929 4081.481934 4
  445.054352 8774.106445 9
  453.094482 2451.484375 3
  455.075775 2453.189941 3
  471.103333 2684.123535 3
  479.072876 1712.994263 2
  488.499176 1132.608276 1
  495.106964 14304.223633 15
  497.085907 67381.671875 72
  511.099426 3855.607178 4
  521.087097 11527.208984 12
//