ACCESSION: MSBNK-Athens_Univ-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 water:methanol 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
//
