ACCESSION: MSBNK-Eawag-EQ359209
RECORD_TITLE: Clenbuterol; LC-ESI-QFT; MS2; CE: 180; 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 180 (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: splash10-0udi-9600000000-6d5ae5d64081ef26b128
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0151 C4H2+ 1 50.0151 0.17
51.023 C4H3+ 1 51.0229 0.46
52.0182 C3H2N+ 1 52.0182 0.09
52.0307 C4H4+ 1 52.0308 -0.22
53.0022 C3HO+ 1 53.0022 0.17
53.0386 C4H5+ 1 53.0386 0.25
53.9974 C2NO+ 1 53.9974 -0.56
54.0339 C3H4N+ 1 54.0338 0.64
55.0179 C3H3O+ 1 55.0178 0.34
55.0541 C4H7+ 1 55.0542 -1.39
57.0699 C4H9+ 1 57.0699 0.58
58.0651 C3H8N+ 1 58.0651 -1.13
61.0073 C5H+ 1 61.0073 -0.11
61.9792 CHClN+ 1 61.9792 -0.7
62.0151 C5H2+ 1 62.0151 -0.35
63.0229 C5H3+ 1 63.0229 -0.26
64.0182 C4H2N+ 1 64.0182 -0.24
64.0307 C5H4+ 1 64.0308 -0.65
65.026 C4H3N+ 1 65.026 -0.16
65.0386 C5H5+ 1 65.0386 -0.1
66.0338 C4H4N+ 1 66.0338 -0.69
66.0464 C5H6+ 1 66.0464 -0.78
67.0416 C4H5N+ 1 67.0417 -0.61
67.9892 C3O2+ 1 67.9893 -0.75
72.9839 C3H2Cl+ 1 72.984 -0.61
74.0151 C6H2+ 1 74.0151 -0.56
75.0229 C6H3+ 1 75.0229 -0.75
76.0181 C5H2N+ 1 76.0182 -0.99
76.0307 C6H4+ 1 76.0308 -0.15
77.0385 C6H5+ 1 77.0386 -0.99
78.0338 C5H4N+ 1 78.0338 -0.46
78.0464 C6H6+ 1 78.0464 -0.28
79.0416 C5H5N+ 1 79.0417 -0.77
79.0542 C6H7+ 1 79.0542 -0.46
80.0494 C5H6N+ 1 80.0495 -0.82
81.0335 C5H5O+ 1 81.0335 -0.14
81.0573 C5H7N+ 1 81.0573 -0.13
86.9997 C4H4Cl+ 1 86.9996 1.1
87.0229 C7H3+ 1 87.0229 -0.76
88.0308 C7H4+ 1 88.0308 0.21
89.0386 C7H5+ 1 89.0386 -0.3
90.0338 C6H4N+ 1 90.0338 0.16
90.0464 C7H6+ 1 90.0464 -0.02
91.0417 C6H5N+ 1 91.0417 0.32
92.0495 C6H6N+ 1 92.0495 -0.17
93.0573 C6H7N+ 1 93.0573 0.53
94.0414 C6H6O+ 2 94.0413 0.68
95.0491 C6H7O+ 1 95.0491 -0.01
96.0444 C5H6NO+ 1 96.0444 -0.11
96.984 C5H2Cl+ 1 96.984 0.68
98.9996 C5H4Cl+ 1 98.9996 -0.04
100.0075 C5H5Cl+ 1 100.0074 0.21
101.0028 C4H4ClN+ 1 101.0027 1.3
102.0338 C7H4N+ 1 102.0338 -0.64
103.0416 C7H5N+ 1 103.0417 -0.98
104.0494 C7H6N+ 1 104.0495 -0.34
105.0447 C6H5N2+ 1 105.0447 0.05
105.0573 C7H7N+ 1 105.0573 -0.1
106.0651 C7H8N+ 1 106.0651 -0.24
108.0443 C6H6NO+ 1 108.0444 -1.02
108.984 C6H2Cl+ 1 108.984 0.88
110.9997 C6H4Cl+ 1 110.9996 0.59
111.0314 C2H8ClN2O+ 1 111.032 -4.93
112.0074 C6H5Cl+ 1 112.0074 -0.62
113.0152 C6H6Cl+ 1 113.0153 -0.3
114.0105 C5H5ClN+ 2 114.0105 -0.38
114.0339 C8H4N+ 1 114.0338 0.3
115.0416 C8H5N+ 1 115.0417 -0.35
116.0494 C8H6N+ 1 116.0495 -0.91
117.0573 C8H7N+ 1 117.0573 -0.35
118.0525 C7H6N2+ 1 118.0525 -0.5
120.0444 C7H6NO+ 2 120.0444 -0.17
122.0599 C7H8NO+ 1 122.06 -1.4
122.9995 C7H4Cl+ 1 122.9996 -0.52
124.0075 C7H5Cl+ 1 124.0074 0.97
125.0028 C6H4ClN+ 2 125.0027 1.05
126.0106 C6H5ClN+ 2 126.0105 0.45
127.0182 C6H6ClN+ 2 127.0183 -0.93
129.0099 C6H6ClO+ 1 129.0102 -2.01
129.0448 C8H5N2+ 1 129.0447 0.51
130.0401 C7H4N3+ 1 130.04 0.82
130.0526 C8H6N2+ 1 130.0525 0.46
131.0604 C8H7N2+ 1 131.0604 0.12
132.0682 C8H8N2+ 1 132.0682 -0.07
134.06 C8H8NO+ 2 134.06 -0.52
138.0106 C7H5ClN+ 2 138.0105 0.56
139.0057 C6H4ClN2+ 2 139.0058 -0.74
140.0261 C7H7ClN+ 2 140.0262 -0.17
144.0557 C8H6N3+ 1 144.0556 0.18
150.0102 C11H2O+ 2 150.01 1.23
151.0185 C8H6ClN+ 2 151.0183 1.14
153.0216 C7H6ClN2+ 2 153.0214 1.23
160.979 C9H2ClO+ 2 160.9789 1
PK$NUM_PEAK: 94
PK$PEAK: m/z int. rel.int.
50.0151 4841409 112
51.023 9473321 220
52.0182 696189.2 16
52.0307 875309.3 20
53.0022 1463863.2 34
53.0386 6263062.5 145
53.9974 350763 8
54.0339 551229.2 12
55.0179 536467.9 12
55.0541 79459.2 1
57.0699 437260.5 10
58.0651 96521.7 2
61.0073 405333.5 9
61.9792 829382.7 19
62.0151 3262536.2 75
63.0229 9408491 218
64.0182 1163887.1 27
64.0307 643320.1 14
65.026 287368.1 6
65.0386 2314828 53
66.0338 278848.3 6
66.0464 759387.9 17
67.0416 1460716.9 33
67.9892 290845.2 6
72.9839 2482918.8 57
74.0151 2044376.5 47
75.0229 5574145 129
76.0181 1455226.8 33
76.0307 602407.1 14
77.0385 10898622 253
78.0338 3224259.8 74
78.0464 7723123 179
79.0416 2510567.8 58
79.0542 2940663.2 68
80.0494 4209037.5 97
81.0335 871865.1 20
81.0573 76956.4 1
86.9997 134761.8 3
87.0229 449147.5 10
88.0181 536643.875 12
88.0308 1453559.9 33
89.0386 14384880 334
90.0338 2816797.5 65
90.0464 1774697.1 41
91.0417 1763457.9 41
92.0495 974407.8 22
93.0573 292202.8 6
94.0414 281497.5 6
95.0491 14884721 346
96.0444 4276269 99
96.984 378713.2 8
98.9996 1529759.5 35
100.0075 260070.3 6
101.0028 125472.6 2
102.0338 805547.1 18
103.0416 364366.7 8
104.0494 42948124 999
105.0447 10744688 249
105.0573 5490725.5 127
106.0651 4423116.5 102
108.0443 356686.6 8
108.984 278822.8 6
110.9997 145769 3
111.0314 368808.8 8
112.0074 258380.7 6
113.0152 1218434.6 28
114.0105 588393.4 13
114.0339 884057.8 20
115.0416 839098.2 19
116.0494 1426133 33
117.0573 2870509.8 66
118.0525 579581.5 13
120.0444 259349.8 6
122.0599 86426.3 2
122.9995 878717.7 20
124.0075 102952.3 2
125.0028 280138.3 6
126.0106 124501.4 2
127.0182 695161.7 16
129.0099 78111.1 1
129.0448 248026 5
130.0401 716191.3 16
130.0526 63767.3 1
131.0604 8447561 196
132.0682 4683636 108
134.06 452356.4 10
138.0106 649287.5 15
139.0057 306931.1 7
140.0261 6432412 149
144.0557 224960.6 5
150.0102 73781.6 1
151.0185 487092.9 11
153.0216 80514 1
160.979 69803.9 1
//
