ACCESSION: MSBNK-MPI_for_Chemical_Ecology-CE000049
RECORD_TITLE: Biochanin_A; LC-ESI-ITFT; MS2; CE 70 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 70eV
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$CHROMATOGRAPHY: RETENTION_TIME 964.361 s
AC$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$SPLASH: splash10-0fk9-0590000000-fe80601eb5d69ed0c219
PK$NUM_PEAK: 75
PK$PEAK: m/z int. rel.int.
  78.525024 11701.007812 2
  81.552086 9455.40625 2
  83.340561 13042.617188 2
  88.703217 11399.775391 2
  89.16925 10424.075195 2
  91.083954 9559.882812 2
  95.04837 20462.941406 4
  100.768967 10409.78418 2
  103.053955 35577.6875 6
  107.04882 78077.375 14
  111.639328 12676.075195 2
  111.947456 11762.311523 2
  118.041054 61744.007812 11
  121.028275 95481.335938 17
  123.043846 1905549.375 345
  124.015175 272372.09375 49
  129.467697 11684.206055 2
  131.048553 45010.382812 8
  133.064484 18441.367188 3
  135.043747 12713.649414 2
  139.038971 149574.40625 27
  140.703461 11257.834961 2
  147.043716 47825.289062 9
  149.023239 1131342.25 205
  151.039001 17664.164062 3
  152.010193 2694612.0 487
  153.018021 633337.75 115
  159.043228 18891.632812 3
  162.49646 10479.772461 2
  163.039108 118381.601562 21
  165.018906 11046.336914 2
  167.033829 65057.96875 12
  168.582947 9801.787109 2
  169.064331 14443.875977 3
  170.021317 30619.347656 6
  173.058975 42806.523438 8
  179.033722 754515.1875 136
  183.079834 32248.898438 6
  185.059921 17683.664062 3
  187.075043 29799.314453 5
  191.034531 17074.132812 3
  192.041519 52018.429688 9
  197.059525 80534.242188 15
  199.074875 27168.822266 5
  201.05452 152775.1875 28
  209.3564 11574.548828 2
  211.075348 40372.625 7
  213.055191 21669.570312 4
  214.061539 18986.027344 3
  215.070374 122608.320312 22
  225.054214 44133.472656 8
  226.05896 17741.640625 3
  229.085876 2812747.25 509
  230.089478 27492.019531 5
  238.224167 10876.286133 2
  239.070389 50502.367188 9
  242.057831 183865.4375 33
  243.065475 38439.347656 7
  252.041718 793633.5625 144
  252.873764 24569.091797 4
  253.049515 2847337.0 515
  253.490326 16423.169922 3
  254.053329 33039.429688 6
  255.065079 239459.203125 43
  257.080658 497732.25 90
  267.064667 58121.277344 11
  269.044525 1375736.5 249
  269.565582 27170.863281 5
  269.858154 26180.634766 5
  270.052185 5523520.5 999
  270.540833 24203.816406 4
  271.055115 81737.25 15
  276.059723 11660.397461 2
  284.14975 10699.244141 2
  286.07901 225828.796875 41
//