MassBank Record: CE000044



 Amentoflavone; LC-ESI-ITFT; MS2; CE 70 eV; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: CE000044
RECORD_TITLE: Amentoflavone; LC-ESI-ITFT; MS2; CE 70 eV; [M+H]+
DATE: 2016.01.19 (2012.04.11, 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
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$MASS_SPECTROMETRY: FRAGMENTATION_METHOD CID AC$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 CH3CN(0.1%HCOOH)/ H2O(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 //