ACCESSION: MSBNK-MPI_for_Chemical_Ecology-CE000042
RECORD_TITLE: Amentoflavone; LC-ESI-ITFT; MS2; CE 45 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 45eV
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$CHROMATOGRAPHY: RETENTION_TIME 851.169 s
AC$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$SPLASH: splash10-0udi-0003900000-af93fe7c4b3d9b1dd498
PK$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
//