ACCESSION: MSBNK-MPI_for_Chemical_Ecology-CE000046
RECORD_TITLE: Biochanin_A; LC-ESI-ITFT; MS2; CE 35 eV; [M+H]+
DATE: 2016.01.19 (Created 2012.04.11)
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$NAME: Biochanin_A
CH$COMPOUND_CLASS: Natural Product; Benzopyran
CH$FORMULA: C₁₆H₁₂O₅
CH$EXACT_MASS: 284.06848
CH$SMILES: COC1=CC=C(C=C1)C2=COC3=CC(=CC(=C3C2=O)O)O
CH$IUPAC: InChI=1S/C16H12O5/c1-20-11-4-2-9(3-5-11)12-8-21-14-7-10(17)6-13(18)15(14)16(12)19/h2-8,17-18H,1H3
CH$LINK: PUBCHEM CID:5280373
CH$LINK: INCHIKEY WUADCCWRTIWANL-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID1022394

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$CHROMATOGRAPHY: RETENTION_TIME 963.521 s
AC$CHROMATOGRAPHY: SOLVENT A H2O(0.1%HCOOH)
AC$CHROMATOGRAPHY: SOLVENT B CH3CN(0.1%HCOOH)

MS$FOCUSED_ION: PRECURSOR_M/Z 285.07576
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-000i-0190000000-4337ab19b21cf719a890
PK$NUM_PEAK: 60
PK$PEAK: m/z int. rel.int.
  75.167694 10917.850586 1
  81.20742 10912.416016 1
  95.048599 17286.970703 1
  100.137169 17993.441406 1
  103.053665 29178.978516 1
  107.048592 44081.238281 2
  114.107971 10555.34668 1
  118.041237 31295.367188 2
  121.028091 64907.738281 3
  123.043961 1245072.125 63
  124.015373 153015.8125 8
  124.488213 11623.816406 1
  128.527054 11734.598633 1
  131.049301 29338.308594 1
  133.064774 16517.490234 1
  139.038925 93598.453125 5
  147.044022 25234.044922 1
  149.023346 721053.0 36
  152.010361 1698689.75 86
  153.018127 405318.3125 20
  158.902298 12126.260742 1
  163.038956 80687.476562 4
  167.033646 58773.582031 3
  170.020554 14277.094727 1
  173.060394 24818.369141 1
  179.033966 473880.375 24
  180.145142 16234.424805 1
  180.583603 12982.05957 1
  183.080063 18308.955078 1
  187.074707 23908.802734 1
  188.450394 17689.53125 1
  192.042145 39287.488281 2
  195.838531 15948.993164 1
  197.060074 45590.824219 2
  199.075195 22117.685547 1
  201.054886 87874.734375 4
  211.077209 21403.179688 1
  215.070801 83623.648438 4
  225.053085 21646.171875 1
  229.086136 1825192.0 92
  239.070541 27868.894531 1
  242.057587 115275.015625 6
  243.065231 22437.226562 1
  252.041962 495957.28125 25
  252.607941 12964.732422 1
  253.049896 1871781.5 94
  253.224182 15963.878906 1
  255.065689 142555.703125 7
  257.081177 341626.21875 17
  259.827179 11823.111328 1
  267.066376 33602.515625 2
  269.045013 908070.125 46
  269.567535 18940.228516 1
  269.858002 20629.138672 1
  270.052826 3515625.75 177
  271.057159 18462.460938 1
  284.293427 16520.925781 1
  285.075836 19802512.0 999
  285.603699 60269.503906 3
  286.078857 1856633.0 94
//