MassBank Record: CE000042



 Amentoflavone; LC-ESI-ITFT; MS2; CE 45 eV; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: CE000042
RECORD_TITLE: Amentoflavone; LC-ESI-ITFT; MS2; CE 45 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 45eV 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$CHROMATOGRAPHY: RETENTION_TIME 851.169 s AC$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$SPLASH: splash10-0udi-0003900000-af93fe7c4b3d9b1dd498 PK$NUM_PEAK: 64 PK$PEAK: m/z int. rel.int. 168.699615 1240.009399 1 177.538437 1418.283691 1 188.459549 1199.930298 1 206.47728 1300.030884 1 242.053284 1399.452515 1 251.02887 1225.276978 1 269.044708 3274.260742 2 270.05246 13346.055664 9 283.061676 1598.611694 1 285.834015 1376.230103 1 288.8349 1207.528442 1 307.059631 1832.353271 1 311.05542 3494.039551 2 325.045197 4461.899414 3 335.055237 29646.759766 21 337.034027 5850.161621 4 345.076385 3312.772705 2 347.055267 34112.066406 24 359.055115 29623.212891 21 361.036896 4922.457031 4 375.049683 19061.003906 14 376.059357 2306.118164 2 376.255646 1911.409912 1 376.754059 2070.944336 1 377.065765 397960.5 283 377.172363 1902.625732 1 377.395142 1601.133789 1 378.068176 12827.338867 9 379.042572 1967.266113 1 384.152466 1524.675659 1 387.086182 70335.84375 50 388.091858 2861.416016 2 389.071167 1262.775024 1 389.465027 1097.528687 1 401.065155 17544.478516 12 401.561188 1519.209839 1 402.14856 8762.348633 6 402.346741 1369.834229 1 402.454193 3953.853027 3 402.695923 7244.789551 5 403.044739 1404678.25 999 403.386078 5432.834961 4 403.638733 2576.728027 2 403.748535 1587.225708 1 403.942871 6505.179199 5 404.046844 50198.429688 36 404.854095 1381.295654 1 407.089752 1549.615723 1 413.064056 6085.353027 4 418.067749 1873.601807 1 419.075256 18335.673828 13 421.05423 32949.625 23 439.114197 4784.687988 3 445.055359 12748.71875 9 453.096893 4595.87207 3 455.077484 2745.886963 2 471.104858 1905.090454 1 479.077576 1554.769287 1 495.107117 22617.082031 16 497.085846 98396.53125 70 498.091125 2862.014648 2 511.101288 4852.726074 3 521.086914 15897.130859 11 564.862488 1435.13147 1 //