MassBank Record: CE000012



 Genistein; LC-ESI-ITFT; MS2; CE 45 eV; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: CE000012
RECORD_TITLE: Genistein; LC-ESI-ITFT; MS2; CE 45 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$NAME: Genistein CH$COMPOUND_CLASS: Natural Product; Benzopyran CH$FORMULA: C15H10O5 CH$EXACT_MASS: 270.05282 CH$SMILES: C1=CC(=CC=C1C2=COC3=CC(=CC(=C3C2=O)O)O)O CH$IUPAC: InChI=1S/C15H10O5/c16-9-3-1-8(2-4-9)11-7-20-13-6-10(17)5-12(18)14(13)15(11)19/h1-7,16-18H CH$LINK: PUBCHEM CID:5280961 CH$LINK: INCHIKEY TZBJGXHYKVUXJN-UHFFFAOYSA-N CH$LINK: COMPTOX DTXSID5022308
AC$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_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 785.308 s AC$CHROMATOGRAPHY: SOLVENT CH3CN(0.1%HCOOH)/ H2O(0.1%HCOOH)
MS$FOCUSED_ION: PRECURSOR_M/Z 271.06010 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-00di-0390000000-f5674c252eb8da406041 PK$NUM_PEAK: 64 PK$PEAK: m/z int. rel.int. 77.521111 3823.313965 1 78.692749 3573.041748 1 91.05365 8486.751953 3 108.7789 3695.972656 1 111.007736 15028.342773 5 119.049088 13069.316406 4 119.676193 4390.27002 1 121.028122 33189.914062 11 127.229187 4013.55127 1 131.049301 13812.005859 4 133.028564 38413.589844 12 141.070236 8235.228516 3 145.028427 290012.40625 92 147.044373 16278.712891 5 149.023407 435039.59375 138 152.805466 4709.163574 1 153.018173 1546466.25 492 153.22908 4444.370117 1 153.852325 4549.98877 1 154.02179 13418.943359 4 157.064499 5521.115723 2 159.043961 301574.03125 96 161.061539 5212.94873 2 165.018311 74587.914062 24 169.064911 38618.972656 12 173.059448 31936.402344 10 175.074829 9613.973633 3 177.018478 8869.182617 3 181.064911 21034.308594 7 183.045517 8094.291016 3 185.060532 13564.985352 4 187.039154 89534.703125 28 188.454056 3978.934082 1 194.698883 3908.982666 1 197.059875 103718.367188 33 198.639282 4302.835938 1 199.076126 6956.023926 2 200.045822 4226.131836 1 201.054672 26516.28125 8 203.070404 17362.984375 6 211.038818 4265.240723 1 214.859253 4086.343506 1 215.070541 1173289.25 373 215.425659 4763.95752 2 215.731735 3541.504395 1 216.073303 18391.451172 6 220.560745 4580.327637 1 225.054962 165469.765625 53 227.070633 36892.304688 12 229.049622 21714.191406 7 243.065567 867412.6875 276 244.068924 16022.901367 5 252.877167 4542.735352 1 253.04985 541404.0 172 254.054169 18149.269531 6 270.415527 3907.910156 1 270.55954 11323.293945 4 270.866547 18067.03125 6 271.060547 3141893.75 999 271.559753 5603.973145 2 271.736511 5294.725098 2 271.868958 14685.376953 5 272.063477 2519256.75 801 272.260498 9162.535156 3 //

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