MassBank Record: CE000049



 Biochanin_A; LC-ESI-ITFT; MS2; CE 70 eV; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: CE000049
RECORD_TITLE: Biochanin_A; LC-ESI-ITFT; MS2; CE 70 eV; [M+H]+
DATE: 2016.01.19 (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
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$MASS_SPECTROMETRY: FRAGMENTATION_METHOD CID AC$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$CHROMATOGRAPHY: RETENTION_TIME 964.361 s AC$CHROMATOGRAPHY: SOLVENT CH3CN(0.1%HCOOH)/ H2O(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 //