MassBank Record: AU109901

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Clenbuterol; LC-ESI-QTOF; MS2; CE: Ramp 20.8-31.2 eV; R=35000; [M+H]+
Mass Spectrum
Chemical Structure
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ACCESSION: AU109901
RECORD_TITLE: Clenbuterol; LC-ESI-QTOF; MS2; CE: Ramp 20.8-31.2 eV; R=35000; [M+H]+
DATE: 2015.07.05
AUTHORS: Nikiforos Alygizakis, Anna Bletsou, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2015 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 1099

CH$NAME: Clenbuterol CH$NAME: 1-(4-amino-3,5-dichlorophenyl)-2-(tert-butylamino)ethanol CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C12H18Cl2N2O CH$EXACT_MASS: 276.0796 CH$SMILES: CC(C)(C)NCC(c1cc(c(c(c1)Cl)N)Cl)O CH$IUPAC: InChI=1S/C12H18Cl2N2O/c1-12(2,3)16-6-10(17)7-4-8(13)11(15)9(14)5-7/h4-5,10,16-17H,6,15H2,1-3H3 CH$LINK: CAS 50499-60-0 CH$LINK: PUBCHEM CID:2783 CH$LINK: INCHIKEY STJMRWALKKWQGH-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 2681 CH$LINK: COMPTOX DTXSID7022833
AC$INSTRUMENT: Bruker maXis Impact AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID AC$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 20.8-31.2 eV AC$MASS_SPECTROMETRY: RESOLUTION 35000 AC$CHROMATOGRAPHY: COLUMN_NAME Acclaim RSLC C18 2.2um, 2.1x100mm, Thermo AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0-1 min, 61/39 at 3 min, 0.1/99.9 at 14-16 min, 99/1 at 16.1-20 min AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min at 0-3 min, 400 uL/min at 14 min, 480 uL/min at 16-19 min, 200 uL/min at 19.1-20 min AC$CHROMATOGRAPHY: RETENTION_TIME 4.9 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.01% formic acid and 5mM ammonium formate AC$CHROMATOGRAPHY: SOLVENT B 90:10 methanol:water with 0.01% formic acid and 5mM ammonium formate
MS$FOCUSED_ION: BASE_PEAK 277.0882 MS$FOCUSED_ION: PRECURSOR_M/Z 277.0869 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1 MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included MS$DATA_PROCESSING: WHOLE RMassBank 1.8.1
PK$SPLASH: splash10-0zfr-0690000000-4ea9999e9adf3d869e7d PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 57.0694 C4H9+ 1 57.0699 -8 131.0607 C8H7N2+ 2 131.0604 2.18 132.0684 C8H8N2+ 2 132.0682 1.67 133.072 C8H9N2+ 1 133.076 -29.94 140.0261 C7H7ClN+ 2 140.0262 -0.45 151.0186 C8H6ClN+ 2 151.0183 1.93 167.0375 C8H8ClN2+ 3 167.0371 2.74 168.0452 C8H9ClN2+ 3 168.0449 1.86 169.0347 C10H5N2O+ 3 169.0396 -29.46 169.0477 C11H7NO+ 4 169.0522 -26.65 170.0422 C5H12Cl2N2+ 3 170.0372 29.61 185.9879 C8H6Cl2N+ 2 185.9872 3.7 187.9852 C10H3ClNO+ 3 187.9898 -24.35 203.0147 C8H9Cl2N2+ 2 203.0137 4.58 204.0178 C11H7ClNO+ 3 204.0211 -16.26 205.0116 C10H6ClN2O+ 3 205.0163 -23.01 206.0148 C8H10Cl2NO+ 1 206.0134 6.96 221.0249 C8H11Cl2N2O+ 1 221.0243 2.87 223.0232 C11H3N4O2+ 6 223.0251 -8.17 259.0783 C12H17Cl2N2+ 1 259.0763 7.76 260.0798 C12H18Cl2N2+ 1 260.0842 -16.78 261.0747 C12H17Cl2NO+ 1 261.0682 25.12 PK$NUM_PEAK: 22 PK$PEAK: m/z int. rel.int. 57.0694 56756 119 131.0607 48016 101 132.0684 197260 415 133.072 14876 31 140.0261 7452 15 151.0186 6752 14 167.0375 86116 181 168.0452 172428 363 169.0347 18248 38 169.0477 9504 20 170.0422 36104 76 185.9879 11580 24 187.9852 5976 12 203.0147 474260 999 204.0178 47696 100 205.0116 269816 568 206.0148 12552 26 221.0249 5092 10 223.0232 2604 5 259.0783 27764 58 260.0798 2376 5 261.0747 14228 29 //