MassBank Record: CE000041



 Amentoflavone; LC-ESI-ITFT; MS2; CE 35 eV; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: CE000041
RECORD_TITLE: Amentoflavone; LC-ESI-ITFT; MS2; CE 35 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 35eV 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$CHROMATOGRAPHY: RETENTION_TIME 850.456 s AC$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$SPLASH: splash10-0udi-0003900000-2d367fc9a6536b2cb27c PK$NUM_PEAK: 72 PK$PEAK: m/z int. rel.int. 145.509674 1186.254028 1 155.457855 1256.213745 1 174.784332 1262.540894 1 188.436462 1288.071167 1 210.290054 1135.263428 1 222.965759 1095.884155 1 229.641159 1006.909729 1 242.058441 1343.609253 1 251.033401 1388.337524 1 261.098724 1084.786743 1 269.046722 3429.972412 2 270.051727 15327.817383 10 307.060516 2870.35083 2 311.055511 4353.009277 3 325.044128 2667.682129 2 335.055267 32926.515625 21 336.064789 1265.648193 1 337.033966 6919.256836 4 345.075684 2965.385986 2 347.055511 40339.273438 26 348.062531 1768.443359 1 359.05542 33414.800781 21 360.062439 2160.651611 1 361.036163 4389.89502 3 367.867615 1255.462769 1 375.050293 20289.904297 13 376.057129 4147.793945 3 376.253113 2148.214355 1 376.754364 1489.9552 1 377.065857 436878.09375 278 377.174133 1766.115601 1 377.375275 1849.07251 1 377.88147 1689.006836 1 378.06897 29990.931641 19 379.047241 1616.560059 1 381.866272 1020.563477 1 387.086426 75421.148438 48 388.090149 4562.777832 3 389.069 1338.548096 1 401.066071 22807.089844 15 401.551941 1591.816162 1 401.867157 1439.576782 1 402.144531 8580.6875 5 402.320007 4104.50293 3 402.462891 2732.517822 2 402.701721 8756.994141 6 403.0448 1569056.0 999 403.394867 5544.069824 4 403.625519 1685.839233 1 403.766083 2189.428711 1 404.047424 114555.734375 73 404.151215 2509.060303 2 413.063263 6730.477051 4 418.063812 2942.391113 2 419.07547 22050.609375 14 421.054932 33062.824219 21 422.061523 1707.998779 1 427.077667 2078.258545 1 439.117096 2721.509766 2 445.054657 16029.139648 10 453.094391 4517.833008 3 471.106415 3339.453369 2 479.071533 2313.628418 1 495.1073 24235.621094 15 496.108154 2088.856201 1 497.08609 109009.070312 69 498.088531 8884.144531 6 502.498505 1149.562012 1 511.100342 4851.580078 3 521.085632 15488.802734 10 522.093201 2190.1521 1 527.873352 1256.722656 1 //