ACCESSION: MSBNK-Eawag-EQ359204
RECORD_TITLE: Clenbuterol; LC-ESI-QFT; MS2; CE: 60; R=35000; [M+H]+
DATE: 2015.08.25
AUTHORS: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag and Thomaidis N, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2015 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 3592
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$EXACT_MASS: 276.07962
CH$SMILES: CC(C)(C)NCC(C1=CC(=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$LINK: CHEBI
174690
CH$LINK: PUBCHEM
CID:2783
CH$LINK: INCHIKEY
STJMRWALKKWQGH-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
2681
CH$LINK: COMPTOX
DTXSID7022833
AC$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 ul/min
AC$CHROMATOGRAPHY: RETENTION_TIME 4.6 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 277.0862
MS$FOCUSED_ION: PRECURSOR_M/Z 277.0869
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 1.9.6
PK$SPLASH: splash10-0159-0900000000-5607a3961d5b1b526aca
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0022 C3HO+ 1 53.0022 -0.21
57.0698 C4H9+ 1 57.0699 -0.64
60.0443 C2H6NO+ 1 60.0444 -1.5
104.0492 C7H6N+ 1 104.0495 -2.46
131.0604 C8H7N2+ 1 131.0604 -0.11
132.0681 C8H8N2+ 1 132.0682 -0.75
133.0759 C8H9N2+ 1 133.076 -1.01
140.026 C7H7ClN+ 2 140.0262 -0.81
141.0339 C7H8ClN+ 2 141.034 -0.7
151.0183 C8H6ClN+ 2 151.0183 -0.39
152.0262 C8H7ClN+ 2 152.0262 -0.02
153.0213 C7H6ClN2+ 2 153.0214 -1
158.976 C7H5Cl2+ 1 158.9763 -1.71
160.9793 C9H2ClO+ 2 160.9789 2.49
167.037 C8H8ClN2+ 2 167.0371 -0.19
168.0448 C11H6NO+ 2 168.0444 2.2
169.0287 C8H8ClNO+ 2 169.0289 -0.96
173.9872 C10H3ClO+ 2 173.9867 3.14
176.003 C7H8Cl2N+ 2 176.0028 0.85
185.9871 C8H6Cl2N+ 2 185.9872 -0.44
189.9819 C7H6Cl2NO+ 1 189.9821 -0.98
190.9897 C7H7Cl2NO+ 1 190.9899 -1.05
203.0136 C8H9Cl2N2+ 2 203.0137 -0.44
221.0243 C8H11Cl2N2O+ 1 221.0243 -0.02
PK$NUM_PEAK: 24
PK$PEAK: m/z int. rel.int.
53.0022 365580.2 1
57.0698 39001228 193
60.0443 621768.2 3
104.0492 1473105.4 7
131.0604 44431392 220
132.0681 201431856 999
133.0759 2973904.2 14
140.026 7833270.5 38
141.0339 847580.7 4
151.0183 14349841 71
152.0262 1199915 5
153.0213 429737.1 2
158.976 350581.9 1
160.9793 364202.2 1
167.037 71238352 353
168.0448 195814736 971
169.0287 411341.4 2
173.9872 1148431.4 5
176.003 846228.7 4
185.9871 10020288 49
189.9819 268908.5 1
190.9897 1476260.5 7
203.0136 48723492 241
221.0243 1944453.4 9
//