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MassBank Record: CE000048

Biochanin_A; LC-ESI-ITFT; MS2; CE 55 eV; [M+H]+

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: CE000048
RECORD_TITLE: Biochanin_A; LC-ESI-ITFT; MS2; CE 55 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 55eV
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$CHROMATOGRAPHY: RETENTION_TIME 964.069 s
AC$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$SPLASH: splash10-0fki-0390000000-bc80103924dd60e70be7
PK$NUM_PEAK: 75
PK$PEAK: m/z int. rel.int.
  76.268471 11657.47168 2
  79.834549 10168.960938 2
  91.583199 9515.370117 2
  95.049026 30213.839844 5
  96.019882 11611.605469 2
  100.228333 12493.514648 2
  103.053787 38698.210938 7
  107.049034 56693.828125 10
  110.143875 13374.960938 2
  112.504944 10484.873047 2
  118.0411 70980.335938 13
  119.658684 11351.460938 2
  121.028343 80541.125 14
  122.714119 9149.020508 2
  123.043884 1936060.75 344
  124.015198 266452.84375 47
  131.048874 50949.34375 9
  133.064285 17016.806641 3
  135.043915 11486.025391 2
  139.038956 135084.6875 24
  147.044128 56536.148438 10
  149.0233 1176984.875 209
  150.90477 12028.325195 2
  151.039719 19515.632812 3
  151.805481 13907.546875 2
  152.010239 2710113.5 482
  153.017944 672401.375 119
  159.043427 27242.630859 5
  163.038742 126714.3125 23
  165.018616 12005.058594 2
  167.033615 66566.226562 12
  167.242722 10545.28125 2
  168.579346 11035.444336 2
  170.021667 33011.894531 6
  173.059296 41160.039062 7
  179.033752 772731.6875 137
  183.080185 25991.140625 5
  185.059738 28437.732422 5
  187.075455 41215.65625 7
  191.034103 19940.466797 4
  192.041611 57103.828125 10
  197.059631 90631.8125 16
  199.075104 34926.175781 6
  201.054291 137805.640625 24
  211.075851 55666.335938 10
  214.061523 14670.90332 3
  214.840103 14240.304688 3
  215.070175 132755.234375 24
  217.083847 19189.724609 3
  219.513931 9855.322266 2
  220.565308 16064.642578 3
  225.054321 44619.101562 8
  226.062103 20401.396484 4
  228.937332 17079.900391 3
  229.085968 2841883.25 505
  239.070389 65166.378906 12
  242.057526 192808.53125 34
  243.066559 44751.578125 8
  252.041946 838476.125 149
  252.608414 16143.299805 3
  252.873901 14544.827148 3
  253.049622 2979569.5 529
  255.065231 224378.953125 40
  257.080719 464663.21875 83
  267.065338 66673.179688 12
  269.044617 1389849.625 247
  269.564758 24450.421875 4
  269.861603 31033.962891 6
  270.052338 5622788.5 999
  270.541473 22514.787109 4
  271.05481 19872.275391 4
  284.48175 9618.850586 2
  284.869781 15116.870117 3
  285.075684 3397930.75 604
  286.078949 1781978.375 317
//

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