ACCESSION: MSBNK-MPI_for_Chemical_Ecology-CE000043
RECORD_TITLE: Amentoflavone; LC-ESI-ITFT; MS2; CE 55 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 55eV
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$CHROMATOGRAPHY: RETENTION_TIME 851.912 s
AC$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$SPLASH: splash10-0udi-0003900000-023b65180070d0844e7b
PK$NUM_PEAK: 56
PK$PEAK: m/z int. rel.int.
  161.319077 1169.720581 1
  188.433548 1206.139893 1
  242.058929 1181.984619 1
  251.035355 1543.25415 1
  258.412628 1312.262939 1
  269.045776 3537.860107 3
  270.052826 12985.381836 10
  307.056213 2206.424072 2
  311.055206 3428.958252 3
  325.045044 4560.437012 3
  335.055176 31735.160156 24
  337.034363 4900.016113 4
  339.441986 1307.826172 1
  345.0755 3500.744629 3
  347.05545 34000.316406 26
  359.055542 25428.294922 19
  361.036682 4085.446289 3
  365.289612 1116.117676 1
  375.050629 14999.336914 11
  376.056824 2793.694336 2
  377.06601 360959.28125 276
  378.068726 6990.8125 5
  379.045258 2613.72168 2
  383.331543 1241.801147 1
  384.151367 1784.33606 1
  387.086517 66623.03125 51
  401.065338 18748.376953 14
  401.561066 1239.338867 1
  402.144897 6106.509766 5
  402.456512 3239.095215 2
  402.694244 6919.70459 5
  403.045074 1304579.375 999
  403.391846 4689.48877 4
  403.636322 2227.823486 2
  404.046753 28061.580078 21
  413.063354 5637.306641 4
  418.067627 2196.200684 2
  419.075928 18793.367188 14
  421.054688 31874.896484 24
  439.114197 4851.410645 4
  445.055695 11632.882812 9
  453.096252 3730.083008 3
  455.079773 2653.94458 2
  463.538147 1249.715332 1
  469.271667 1236.924072 1
  471.104492 2446.979736 2
  495.108154 21526.736328 16
  497.086334 94061.234375 72
  498.082916 1709.122314 1
  511.103638 4510.094238 3
  516.585632 1195.289673 1
  521.086548 14070.810547 11
  521.197449 1240.654419 1
  537.898926 1454.437378 1
  546.337769 1208.015381 1
  587.481445 1231.349121 1
//