ACCESSION: MSBNK-Eawag-EQ359205
RECORD_TITLE: Clenbuterol; LC-ESI-QFT; MS2; CE: 75; 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 75 (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-f99c3fbb74f4657c8588
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0022 C3HO+ 1 53.0022 -0.21
57.0698 C4H9+ 1 57.0699 -0.64
60.0443 C2H6NO+ 1 60.0444 -1
77.0385 C6H5+ 1 77.0386 -1.51
93.0573 C6H7N+ 1 93.0573 0.21
104.0494 C7H6N+ 1 104.0495 -1.02
105.0572 C7H7N+ 1 105.0573 -0.67
106.0651 C7H8N+ 1 106.0651 -0.52
113.015 C6H6Cl+ 1 113.0153 -1.9
116.0492 C8H6N+ 1 116.0495 -2.55
127.0182 C6H6ClN+ 2 127.0183 -1.4
131.0603 C8H7N2+ 1 131.0604 -0.19
132.0681 C8H8N2+ 1 132.0682 -0.75
133.0759 C8H9N2+ 1 133.076 -1.01
134.0597 C8H8NO+ 1 134.06 -2.31
140.026 C7H7ClN+ 2 140.0262 -0.74
141.0338 C7H8ClN+ 2 141.034 -0.98
150.0104 C8H5ClN+ 2 150.0105 -0.96
151.0183 C8H6ClN+ 2 151.0183 -0.45
152.0261 C8H7ClN+ 2 152.0262 -0.55
153.0213 C7H6ClN2+ 2 153.0214 -0.6
158.976 C7H5Cl2+ 1 158.9763 -1.52
160.9791 C9H2ClO+ 2 160.9789 1.56
167.037 C8H8ClN2+ 2 167.0371 -0.37
168.0447 C11H6NO+ 2 168.0444 2.08
169.0287 C8H8ClNO+ 2 169.0289 -0.96
173.9872 C10H3ClO+ 2 173.9867 2.62
176.0029 C7H8Cl2N+ 2 176.0028 0.68
185.987 C8H6Cl2N+ 2 185.9872 -1.19
189.9816 C7H6Cl2NO+ 1 189.9821 -2.45
190.9896 C7H7Cl2NO+ 1 190.9899 -1.63
203.0137 C8H9Cl2N2+ 2 203.0137 -0.15
PK$NUM_PEAK: 32
PK$PEAK: m/z int. rel.int.
53.0022 292393.7 1
57.0698 32164476 172
60.0443 374382.9 2
77.0385 324796.4 1
93.0573 394679 2
104.0494 6507779 34
105.0572 2304219.8 12
106.0651 2020979.5 10
113.015 710490.4 3
116.0492 315666.2 1
127.0182 345274.2 1
131.0603 36133912 193
132.0681 186588656 999
133.0759 14735437 78
134.0597 593122.7 3
140.026 29580748 158
141.0338 3618322 19
150.0104 390976.8 2
151.0183 19797698 105
152.0261 3455991.5 18
153.0213 1814710.2 9
158.976 473402.5 2
160.9791 977776.7 5
167.037 56356636 301
168.0447 170618624 913
169.0287 404927.3 2
173.9872 2540358 13
176.0029 401029 2
185.987 2562896.8 13
189.9816 1063838.6 5
190.9896 1661283.6 8
203.0137 3072007.2 16
//
