ACCESSION: MSBNK-Eawag-EQ359207
RECORD_TITLE: Clenbuterol; LC-ESI-QFT; MS2; CE: 120; 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 120 (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: splash10-0f8c-1900000000-b34f6b0fe72dbe12dc7b
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0151 C4H2+ 1 50.0151 -1.03
51.0228 C4H3+ 1 51.0229 -2.68
52.018 C3H2N+ 1 52.0182 -3.37
53.0022 C3HO+ 1 53.0022 0.17
53.0386 C4H5+ 1 53.0386 -0.12
53.9974 C2NO+ 1 53.9974 -0.93
55.0178 C3H3O+ 1 55.0178 -0.38
55.0543 C4H7+ 1 55.0542 1.51
57.0699 C4H9+ 1 57.0699 -0.47
60.0444 C2H6NO+ 1 60.0444 -0.5
61.9792 CHClN+ 1 61.9792 -0.7
63.0229 C5H3+ 1 63.0229 -0.9
65.0385 C5H5+ 1 65.0386 -0.87
66.0463 C5H6+ 1 66.0464 -0.93
67.0416 C4H5N+ 1 67.0417 -0.61
67.9892 C3O2+ 1 67.9893 -0.45
72.9839 C3H2Cl+ 1 72.984 -0.74
75.0228 C6H3+ 1 75.0229 -1.15
77.0384 C6H5+ 1 77.0386 -1.9
78.0337 C5H4N+ 1 78.0338 -1.1
78.0464 C6H6+ 1 78.0464 -0.66
79.0416 C5H5N+ 1 79.0417 -0.39
79.0541 C6H7+ 1 79.0542 -1.1
80.0494 C5H6N+ 1 80.0495 -1.07
81.0334 C5H5O+ 1 81.0335 -1
81.0573 C5H7N+ 1 81.0573 -0.5
88.0307 C7H4+ 1 88.0308 -0.81
89.0385 C7H5+ 1 89.0386 -0.64
90.0338 C6H4N+ 1 90.0338 -0.39
90.0464 C7H6+ 1 90.0464 -0.46
91.0417 C6H5N+ 1 91.0417 0.1
92.0494 C6H6N+ 1 92.0495 -0.39
93.0573 C6H7N+ 1 93.0573 -0.22
95.0491 C6H7O+ 1 95.0491 -0.54
96.0443 C5H6NO+ 1 96.0444 -0.52
98.9996 C5H4Cl+ 1 98.9996 -0.04
100.0073 C5H5Cl+ 1 100.0074 -0.99
102.0338 C7H4N+ 1 102.0338 -0.15
103.0416 C7H5N+ 1 103.0417 -0.59
104.0494 C7H6N+ 1 104.0495 -0.63
105.0447 C6H5N2+ 1 105.0447 0.05
105.0573 C7H7N+ 1 105.0573 -0.39
106.0651 C7H8N+ 1 106.0651 -0.52
108.0444 C6H6NO+ 2 108.0444 0.09
109.0523 C6H7NO+ 2 109.0522 0.32
110.9995 C6H4Cl+ 1 110.9996 -0.49
111.0315 C2H8ClN2O+ 1 111.032 -4.48
112.0073 C6H5Cl+ 1 112.0074 -0.89
113.0152 C6H6Cl+ 1 113.0153 -0.83
114.0105 C5H5ClN+ 2 114.0105 0.15
114.0338 C8H4N+ 1 114.0338 -0.22
115.0416 C8H5N+ 1 115.0417 -0.09
116.0494 C8H6N+ 1 116.0495 -0.57
117.0445 C7H5N2+ 1 117.0447 -2.09
117.0572 C8H7N+ 1 117.0573 -0.6
118.0525 C7H6N2+ 1 118.0525 -0.76
120.0443 C7H6NO+ 2 120.0444 -0.67
122.9995 C7H4Cl+ 1 122.9996 -0.77
124.0074 C7H5Cl+ 1 124.0074 -0.07
125.0027 C6H4ClN+ 2 125.0027 0.33
126.0105 C6H5ClN+ 2 126.0105 -0.11
127.0183 C6H6ClN+ 2 127.0183 -0.54
129.0102 C6H6ClO+ 2 129.0102 0.24
130.04 C7H4N3+ 1 130.04 0.36
130.0523 C8H6N2+ 1 130.0525 -2.23
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 -0.82
137.0473 C4H10ClN2O+ 1 137.0476 -1.95
138.0106 C7H5ClN+ 2 138.0105 0.85
139.006 C6H4ClN2+ 1 139.0058 1.57
139.0184 C7H6ClN+ 2 139.0183 0.23
140.0261 C7H7ClN+ 2 140.0262 -0.52
141.0338 C7H8ClN+ 2 141.034 -1.19
144.0557 C8H6N3+ 1 144.0556 0.32
145.968 C6H4Cl2+ 1 145.9685 -2.86
150.0104 C8H5ClN+ 2 150.0105 -0.76
151.0183 C8H6ClN+ 2 151.0183 -0.39
152.0134 C7H5ClN2+ 2 152.0136 -1.03
152.0262 C8H7ClN+ 2 152.0262 0.18
153.0213 C7H6ClN2+ 2 153.0214 -0.41
160.9793 C9H2ClO+ 2 160.9789 2.49
161.987 C6H6Cl2N+ 2 161.9872 -1.3
166.0294 C8H7ClN2+ 2 166.0292 1.16
167.037 C8H8ClN2+ 2 167.0371 -0.37
168.0448 C11H6NO+ 2 168.0444 2.56
172.9555 C7H3Cl2O+ 1 172.9555 -0.21
172.9664 C9ClNO+ 2 172.9663 0.85
173.9872 C10H3ClO+ 2 173.9867 2.68
189.9819 C7H6Cl2NO+ 1 189.9821 -1.19
PK$NUM_PEAK: 91
PK$PEAK: m/z int. rel.int.
50.0151 461350.5 5
51.0228 512222.8 6
52.018 165120.7 2
53.0022 644148.1 7
53.0386 1802472.8 22
53.9974 134093.6 1
55.0178 155979.1 1
55.0543 88285.2 1
57.0699 6582572 80
60.0444 142037.2 1
61.9792 282309.3 3
63.0229 826265.8 10
65.0385 722498.6 8
66.0463 310772.1 3
67.0416 510062.1 6
67.9892 156322.3 1
72.9839 92463.6 1
75.0228 735616.5 8
77.0384 3455924.5 42
78.0337 986054.1 12
78.0464 3040796 37
79.0416 1894992.9 23
79.0541 2024743 24
80.0494 5410572.5 66
81.0334 90347.4 1
81.0573 534547.8 6
88.0307 342375 4
89.0385 5144819 62
90.0338 1800116.9 22
90.0464 394507.1 4
91.0417 748231.5 9
92.0494 1986712.4 24
93.0573 1627132.8 19
95.0491 5157541.5 63
96.0443 2336683.2 28
98.9996 694956.5 8
100.0073 256201.9 3
102.0338 425733.8 5
103.0416 269520.1 3
104.0494 47505560 581
105.0447 4089652.5 50
105.0573 20788632 254
106.0651 22342708 273
108.0444 591703.3 7
109.0523 104957.9 1
110.9995 110852.8 1
111.0315 125698.5 1
112.0073 107033.7 1
113.0152 3614194.5 44
114.0105 376969.9 4
114.0338 513181.3 6
115.0416 1839540.1 22
116.0494 4585509 56
117.0445 420010 5
117.0572 7162603 87
118.0525 1076683.1 13
120.0443 317625.4 3
122.9995 1733632.9 21
124.0074 1523127.6 18
125.0027 802188.2 9
126.0105 1231097.4 15
127.0183 2548411.8 31
129.0102 237725.8 2
130.04 687474.8 8
130.0523 115567.1 1
131.0604 35408600 433
132.0682 70246768 859
133.076 11937561 146
134.0599 4963610.5 60
137.0473 215876.1 2
138.0106 1187844 14
139.006 806341.9 9
139.0184 910965.6 11
140.0261 81664808 999
141.0338 2224191.5 27
144.0557 1710919.6 20
145.968 637038.3 7
150.0104 331111 4
151.0183 12070438 147
152.0134 300124.3 3
152.0262 1961427.8 23
153.0213 5153504.5 63
160.9793 2468204.2 30
161.987 168290.4 2
166.0294 350087.9 4
167.037 10272724 125
168.0448 5600385 68
172.9555 262218.9 3
172.9664 124789.8 1
173.9872 3095571.2 37
189.9819 248091.7 3
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