ACCESSION: MSBNK-Eawag-EQ359208
RECORD_TITLE: Clenbuterol; LC-ESI-QFT; MS2; CE: 150; 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 150 (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: splash10-0zgl-4900000000-85c1e6d67f6eb7f4660c
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0151 C4H2+ 1 50.0151 -0.23
51.0229 C4H3+ 1 51.0229 -0.32
52.0181 C3H2N+ 1 52.0182 -1.26
52.0307 C4H4+ 1 52.0308 -0.41
53.0022 C3HO+ 1 53.0022 0.36
53.0386 C4H5+ 1 53.0386 0.06
53.9975 C2NO+ 1 53.9974 0.37
54.0338 C3H4N+ 1 54.0338 0.08
55.0178 C3H3O+ 1 55.0178 -0.93
55.0542 C4H7+ 1 55.0542 -0.3
57.0699 C4H9+ 1 57.0699 -0.29
61.0072 C5H+ 1 61.0073 -0.76
61.9792 CHClN+ 1 61.9792 0.11
62.0151 C5H2+ 1 62.0151 -0.35
63.0229 C5H3+ 1 63.0229 -0.58
64.0181 C4H2N+ 1 64.0182 -1.8
64.0308 C5H4+ 1 64.0308 0.29
65.026 C4H3N+ 1 65.026 0.45
65.0385 C5H5+ 1 65.0386 -0.72
66.0338 C4H4N+ 1 66.0338 0.07
66.0463 C5H6+ 1 66.0464 -0.93
67.0416 C4H5N+ 1 67.0417 -0.75
67.9892 C3O2+ 1 67.9893 -0.75
72.9839 C3H2Cl+ 1 72.984 -0.88
74.015 C6H2+ 1 74.0151 -1.51
75.0228 C6H3+ 1 75.0229 -1.15
76.0181 C5H2N+ 1 76.0182 -0.99
76.0307 C6H4+ 1 76.0308 -1.2
77.0385 C6H5+ 1 77.0386 -1.38
78.0338 C5H4N+ 1 78.0338 -0.71
78.0464 C6H6+ 1 78.0464 -0.66
79.0416 C5H5N+ 1 79.0417 -1.15
79.0542 C6H7+ 1 79.0542 -0.97
80.0494 C5H6N+ 1 80.0495 -0.94
81.0334 C5H5O+ 1 81.0335 -1.25
81.0573 C5H7N+ 1 81.0573 -0.01
86.9996 C4H4Cl+ 1 86.9996 -0.05
87.0229 C7H3+ 1 87.0229 -0.07
88.0307 C7H4+ 1 88.0308 -0.7
89.0385 C7H5+ 1 89.0386 -0.52
90.0338 C6H4N+ 1 90.0338 -0.06
90.0464 C7H6+ 1 90.0464 -0.13
91.0416 C6H5N+ 1 91.0417 -0.45
92.0494 C6H6N+ 1 92.0495 -0.71
93.0573 C6H7N+ 1 93.0573 -0.11
94.0411 C6H6O+ 1 94.0413 -2.09
95.0491 C6H7O+ 1 95.0491 -0.43
96.0443 C5H6NO+ 1 96.0444 -0.52
96.9839 C5H2Cl+ 1 96.984 -0.66
98.9996 C5H4Cl+ 1 98.9996 -0.35
100.0073 C5H5Cl+ 1 100.0074 -0.89
101.0027 C4H4ClN+ 2 101.0027 -0.18
102.0338 C7H4N+ 1 102.0338 -0.45
103.0417 C7H5N+ 1 103.0417 0.09
104.0494 C7H6N+ 1 104.0495 -0.63
105.0447 C6H5N2+ 1 105.0447 -0.33
105.0573 C7H7N+ 1 105.0573 -0.39
106.0651 C7H8N+ 1 106.0651 -0.52
108.0444 C6H6NO+ 2 108.0444 0.09
108.984 C6H2Cl+ 1 108.984 0.33
109.0521 C6H7NO+ 1 109.0522 -1.42
110.9996 C6H4Cl+ 1 110.9996 -0.13
111.0315 C2H8ClN2O+ 1 111.032 -4.3
112.0073 C6H5Cl+ 1 112.0074 -0.89
113.0152 C6H6Cl+ 1 113.0153 -0.83
114.0105 C5H5ClN+ 2 114.0105 0.15
114.0337 C8H4N+ 1 114.0338 -0.84
115.0416 C8H5N+ 1 115.0417 -0.09
116.0494 C8H6N+ 1 116.0495 -0.31
117.0572 C8H7N+ 1 117.0573 -0.52
118.0524 C7H6N2+ 1 118.0525 -0.93
120.0443 C7H6NO+ 1 120.0444 -1.08
122.06 C7H8NO+ 2 122.06 -0.25
122.9995 C7H4Cl+ 1 122.9996 -0.6
124.0074 C7H5Cl+ 1 124.0074 -0.32
125.0027 C6H4ClN+ 2 125.0027 0.09
125.0154 C7H6Cl+ 1 125.0153 0.93
126.0105 C6H5ClN+ 2 126.0105 -0.42
127.0182 C6H6ClN+ 2 127.0183 -0.7
129.01 C6H6ClO+ 1 129.0102 -1.31
129.0443 C8H5N2+ 1 129.0447 -3.21
130.0398 C7H4N3+ 1 130.04 -1.18
131.0604 C8H7N2+ 1 131.0604 -0.11
132.0682 C8H8N2+ 1 132.0682 -0.38
133.076 C8H9N2+ 1 133.076 -0.56
134.0599 C8H8NO+ 2 134.06 -0.75
137.0476 C4H10ClN2O+ 1 137.0476 -0.42
138.0105 C7H5ClN+ 2 138.0105 0.05
139.006 C6H4ClN2+ 2 139.0058 1.42
139.0183 C7H6ClN+ 2 139.0183 0.01
140.0261 C7H7ClN+ 2 140.0262 -0.38
141.0338 C7H8ClN+ 2 141.034 -1.12
144.0556 C8H6N3+ 1 144.0556 -0.37
145.9678 C6H4Cl2+ 1 145.9685 -4.43
150.0102 C11H2O+ 2 150.01 1.43
151.0183 C8H6ClN+ 2 151.0183 -0.39
152.0133 C7H5ClN2+ 2 152.0136 -1.56
152.0266 C8H7ClN+ 1 152.0262 3.2
153.0213 C7H6ClN2+ 2 153.0214 -0.6
160.9793 C9H2ClO+ 2 160.9789 2.62
166.0291 C8H7ClN2+ 2 166.0292 -0.77
167.0371 C8H8ClN2+ 2 167.0371 0.29
168.0447 C11H6NO+ 2 168.0444 1.72
172.9665 C9ClNO+ 2 172.9663 1.37
173.9873 C10H3ClO+ 2 173.9867 3.48
PK$NUM_PEAK: 105
PK$PEAK: m/z int. rel.int.
50.0151 2134280.2 35
51.0229 2925753.8 49
52.0181 286847.1 4
52.0307 155179.6 2
53.0022 1034000.2 17
53.0386 4756977 80
53.9975 349215.3 5
54.0338 149255 2
55.0178 438793.2 7
55.0542 97045 1
57.0699 1822627.5 30
61.0072 110056.8 1
61.9792 607914 10
62.0151 1153185.6 19
63.0229 4766303.5 80
64.0181 272048.9 4
64.0308 268250.7 4
65.026 115268 1
65.0385 1677221.6 28
66.0338 109159.1 1
66.0463 639566.3 10
67.0416 1355947.8 22
67.9892 279623.8 4
72.9839 1254937.1 21
74.015 429324.7 7
75.0228 3361652.2 56
76.0181 632038.1 10
76.0307 290689.4 4
77.0385 9750729 164
78.0338 2013029.5 33
78.0464 7250934.5 122
79.0416 2946792.5 49
79.0542 4297933 72
80.0494 6141062 103
81.0334 723688.8 12
81.0573 368363.3 6
86.9996 119365.4 2
87.0229 100225.3 1
88.0307 1336213.6 22
89.0385 13356749 224
90.0338 4714940.5 79
90.0464 1304993.6 21
91.0416 1830249 30
92.0494 1732211.6 29
93.0573 1231543.4 20
94.0411 221925.8 3
95.0491 12581497 211
96.0443 4299740.5 72
96.9839 155840.9 2
98.9996 1424532.9 23
100.0073 289090.5 4
101.0027 138126.8 2
102.0338 1024663.3 17
103.0417 426733.2 7
104.0494 59336916 999
105.0447 9460665 159
105.0573 13486019 227
106.0651 14870222 250
108.0444 750819.1 12
108.984 149916.5 2
109.0521 68516 1
110.9996 453333.1 7
111.0315 472818.2 7
112.0073 419361.5 7
113.0152 3591222.5 60
114.0105 773448.1 13
114.0337 1240562.5 20
115.0416 1927676 32
116.0494 4297401 72
117.0572 7416438.5 124
118.0524 1290972.2 21
120.0443 283715.6 4
122.06 74245.3 1
122.9995 1837103.2 30
124.0074 887731.3 14
125.0027 870155.2 14
125.0154 101817.7 1
126.0105 961838.2 16
127.0182 2314134.8 38
129.01 238325.7 4
129.0443 90822.4 1
130.0398 1095586.2 18
131.0604 22749356 383
132.0682 20772398 349
133.076 949991.8 15
134.0599 2042960.9 34
137.0476 60829.2 1
138.0105 1212951.2 20
139.006 903753.3 15
139.0183 331284.4 5
140.0261 34492408 580
141.0338 103613.2 1
144.0556 861260.2 14
145.9678 79307.5 1
150.0102 121136.2 2
151.0183 3367283.5 56
152.0133 65884.1 1
152.0266 63186.2 1
153.0213 1270354.8 21
160.9793 821286.9 13
166.0291 95719.9 1
167.0371 773906 13
168.0447 95157.9 1
172.9665 154515.8 2
173.9873 512371.1 8
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