ACCESSION: MSBNK-MPI_for_Chemical_Ecology-CE000041
RECORD_TITLE: Amentoflavone; LC-ESI-ITFT; MS2; CE 35 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 35eV
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$CHROMATOGRAPHY: RETENTION_TIME 850.456 s
AC$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$SPLASH: splash10-0udi-0003900000-2d367fc9a6536b2cb27c
PK$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
//