ACCESSION: MSBNK-Eawag-EQ321108
RECORD_TITLE: Triclabendazole; LC-ESI-QFT; MS2; CE: 150; R=35000; [M+H]+
DATE: 2015.08.25
AUTHORS: Beck B, Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2015 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 3211
CH$NAME: Triclabendazole
CH$NAME: Triclabendazol
CH$NAME: 6-chloro-5-(2,3-dichlorophenoxy)-2-methylsulfanyl-1H-benzimidazole
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C14H9Cl3N2OS
CH$EXACT_MASS: 357.95012
CH$SMILES: CSc1[nH]c2cc(c(cc2n1)Oc3cccc(c3Cl)Cl)Cl
CH$IUPAC: InChI=1S/C14H9Cl3N2OS/c1-21-14-18-9-5-8(16)12(6-10(9)19-14)20-11-4-2-3-7(15)13(11)17/h2-6H,1H3,(H,18,19)
CH$LINK: CAS
68786-66-3
CH$LINK: PUBCHEM
CID:50248
CH$LINK: INCHIKEY
NQPDXQQQCQDHHW-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
45565
CH$LINK: COMPTOX
DTXSID7043952
AC$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$CHROMATOGRAPHY: RETENTION_TIME 14.2 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 360.954
MS$FOCUSED_ION: PRECURSOR_M/Z 358.9574
MS$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: splash10-004i-7900000000-e5becb861f440781a6ce
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0151 C4H2+ 1 50.0151 -0.03
51.0104 C3HN+ 1 51.0104 0.38
51.0229 C4H3+ 1 51.0229 -0.52
52.0182 C3H2N+ 1 52.0182 0.09
53.0022 C3HO+ 1 53.0022 0.55
53.0386 C4H5+ 1 53.0386 0.25
53.9975 C2NO+ 1 53.9974 0.37
54.0338 C3H4N+ 1 54.0338 -0.1
55.0179 C3H3O+ 1 55.0178 0.71
56.9793 C2HS+ 1 56.9793 -0.66
57.9871 C2H2S+ 1 57.9872 -0.39
58.995 C2H3S+ 1 58.995 0.89
59.9665 COS+ 1 59.9664 0.88
59.9903 CH2NS+ 1 59.9902 0.73
60.984 C2H2Cl+ 1 60.984 -0.07
61.0073 C5H+ 1 61.0073 0.39
61.9792 CHClN+ 1 61.9792 0.11
62.0151 C5H2+ 1 62.0151 -0.19
63.0229 C5H3+ 1 63.0229 0.06
64.0182 C4H2N+ 1 64.0182 0.07
65.0022 C4HO+ 1 65.0022 -0.17
65.026 C4H3N+ 1 65.026 -0.01
65.0386 C5H5+ 1 65.0386 -0.41
66.01 C4H2O+ 1 66.01 -1
66.0213 C3H2N2+ 1 66.0212 0.46
66.0338 C4H4N+ 1 66.0338 0.07
66.0464 C5H6+ 1 66.0464 -0.18
67.0291 C3H3N2+ 1 67.0291 -0.22
67.0416 C4H5N+ 1 67.0417 -0.16
68.0131 C3H2NO+ 1 68.0131 -0.44
68.9793 C3HS+ 1 68.9793 -0.11
69.9746 C2NS+ 1 69.9746 -0.38
69.9872 C3H2S+ 1 69.9872 -0.18
71.9903 C2H2NS+ 1 71.9902 0.19
72.9839 C3H2Cl+ 1 72.984 -0.33
73.9792 C2HClN+ 1 73.9792 -0.18
74.015 C6H2+ 1 74.0151 -0.83
75.0103 C5HN+ 1 75.0104 -0.67
75.0229 C6H3+ 1 75.0229 -0.62
76.0181 C5H2N+ 1 76.0182 -0.6
77.0022 C5HO+ 1 77.0022 -0.53
77.0259 C5H3N+ 1 77.026 -0.79
77.0385 C6H5+ 1 77.0386 -1.38
78.0338 C5H4N+ 1 78.0338 -0.07
78.9403 CClS+ 1 78.9404 -0.32
80.0131 C4H2NO+ 1 80.0131 0
80.0368 C4H4N2+ 1 80.0369 -1.12
80.9793 C4HS+ 1 80.9793 -0.83
81.0335 C5H5O+ 1 81.0335 0.6
81.9872 C4H2S+ 1 81.9872 -0.03
82.0287 C4H4NO+ 1 82.0287 -0.37
82.9824 C3HNS+ 1 82.9824 -0.26
82.9949 C4H3S+ 1 82.995 -0.81
83.0365 C4H5NO+ 1 83.0366 -0.54
83.9761 C4HCl+ 1 83.9761 -0.35
83.9903 C3H2NS+ 1 83.9902 0.76
84.9839 C4H2Cl+ 1 84.984 -0.64
85.9695 C2NOS+ 1 85.9695 -0.48
85.9792 C3HClN+ 1 85.9792 -0.27
85.9915 C4H3Cl+ 1 85.9918 -2.78
86.9997 C4H4Cl+ 1 86.9996 0.64
87.0229 C7H3+ 1 87.0229 -0.65
87.9948 C3H3ClN+ 1 87.9949 -0.26
88.0182 C6H2N+ 1 88.0182 -0.29
88.0307 C7H4+ 1 88.0308 -0.36
89.026 C6H3N+ 1 89.026 0.44
89.0385 C7H5+ 1 89.0386 -0.75
90.0105 C3H5ClN+ 1 90.0105 0.41
90.0339 C6H4N+ 1 90.0338 0.6
91.0291 C5H3N2+ 1 91.0291 0.28
91.0417 C6H5N+ 1 91.0417 -0.01
92.0369 C5H4N2+ 1 92.0369 -0.1
92.9794 C5HS+ 1 92.9793 0.24
93.9747 C4NS+ 1 93.9746 1.32
93.9872 C5H2S+ 1 93.9872 0.29
94.9825 C4HNS+ 1 94.9824 1.14
94.995 C5H3S+ 1 94.995 0.13
95.0492 C6H7O+ 2 95.0491 0.2
95.9902 C4H2NS+ 1 95.9902 -0.28
96.0028 C5H4S+ 1 96.0028 -0.55
96.0444 C5H6NO+ 1 96.0444 0
96.984 C5H2Cl+ 1 96.984 0.06
97.9792 C4HClN+ 1 97.9792 -0.34
97.9937 C3H2N2S+ 1 97.9933 3.36
98.0152 C8H2+ 1 98.0151 0.49
98.9995 C5H4Cl+ 1 98.9996 -0.65
99.0229 C8H3+ 1 99.0229 0.14
99.9948 C4H3ClN+ 2 99.9949 -0.13
101.0023 C7HO+ 2 101.0022 0.88
101.0135 C6HN2+ 1 101.0134 1.04
101.0386 C8H5+ 1 101.0386 0.53
102.0339 C7H4N+ 1 102.0338 0.24
102.0465 C8H6+ 1 102.0464 0.87
102.9403 C3ClS+ 1 102.9404 -0.44
103.0291 C6H3N2+ 1 103.0291 -0.14
103.0416 C7H5N+ 1 103.0417 -0.59
104.0369 C6H4N2+ 1 104.0369 -0.19
104.0495 C7H6N+ 1 104.0495 -0.15
105.0448 C6H5N2+ 1 105.0447 1.1
105.9512 C2HClNS+ 1 105.9513 -0.61
106.9825 C5HNS+ 1 106.9824 1.01
107.9902 C5H2NS+ 1 107.9902 -0.06
108.9839 C6H2Cl+ 1 108.984 -0.22
108.9981 C5H3NS+ 1 108.9981 0.26
109.9793 C5HClN+ 1 109.9792 0.97
110.006 C5H4NS+ 1 110.0059 0.58
110.9998 C6H4Cl+ 1 110.9996 1.4
111.9948 C5H3ClN+ 2 111.9949 -0.21
113.0026 C5H4ClN+ 2 113.0027 -0.69
113.0386 C9H5+ 1 113.0386 -0.24
113.9741 C4HClNO+ 2 113.9741 0.11
114.0339 C8H4N+ 1 114.0338 0.39
114.0464 C9H6+ 1 114.0464 0.16
115.0418 C8H5N+ 1 115.0417 1.04
115.0542 C9H7+ 1 115.0542 0.03
116.0371 C7H4N2+ 1 116.0369 1.81
116.956 C4H2ClS+ 1 116.956 -0.13
117.0448 C7H5N2+ 1 117.0447 0.82
118.0052 C4H5ClNO+ 1 118.0054 -2.02
118.0411 C8H6O+ 1 118.0413 -2.09
118.0525 C7H6N2+ 1 118.0525 -0.17
119.0494 C8H7O+ 2 119.0491 1.92
119.9903 C6H2NS+ 1 119.9902 0.28
120.0446 C7H6NO+ 2 120.0444 1.5
120.9981 C6H3NS+ 1 120.9981 0.24
121.0396 C6H5N2O+ 1 121.0396 -0.16
122.0152 C10H2+ 1 122.0151 0.97
122.9997 C7H4Cl+ 1 122.9996 0.94
123.0102 C9HN+ 1 123.0104 -0.82
123.023 C10H3+ 1 123.0229 0.27
123.9951 C6H3ClN+ 1 123.9949 1.67
124.0182 C9H2N+ 1 124.0182 0.04
124.0308 C10H4+ 1 124.0308 0.63
125.0028 C6H4ClN+ 2 125.0027 1.05
125.0386 C10H5+ 1 125.0386 0.43
126.0464 C10H6+ 1 126.0464 0.23
127.0058 C5H4ClN2+ 2 127.0058 -0.02
127.0416 C9H5N+ 1 127.0417 -0.4
127.9897 C5H3ClNO+ 2 127.9898 -0.84
128.0496 C9H6N+ 1 128.0495 0.58
128.956 C5H2ClS+ 1 128.956 -0.2
129.0101 C6H6ClO+ 2 129.0102 -0.84
129.0447 C8H5N2+ 1 129.0447 -0.35
129.9514 C4HClNS+ 1 129.9513 1.35
130.0054 C5H5ClNO+ 2 130.0054 -0.21
130.0399 C7H4N3+ 1 130.04 -0.41
130.0525 C8H6N2+ 1 130.0525 -0.3
131.9846 CH6Cl2N2O+ 1 131.9852 -4.69
132.9838 C8H2Cl+ 1 132.984 -1.16
135.0011 C6H3N2S+ 1 135.0011 0.03
136.0075 C8H5Cl+ 1 136.0074 0.52
136.0268 C6H4N2O2+ 2 136.0267 0.38
136.9904 C6H2ClN2+ 1 136.9901 2.25
137.0386 C11H5+ 1 137.0386 0.02
138.0105 C7H5ClN+ 2 138.0105 -0.24
138.0339 C10H4N+ 1 138.0338 0.54
139.0058 C6H4ClN2+ 2 139.0058 0.06
139.0417 C10H5N+ 1 139.0417 0.64
140.0495 C10H6N+ 1 140.0495 -0.11
142.0056 C6H5ClNO+ 2 142.0054 1.56
143.0492 C10H7O+ 2 143.0491 0.41
143.9669 C5H3ClNS+ 2 143.9669 -0.17
145.0163 C5H6ClN2O+ 1 145.0163 -0.25
145.0508 C7H5N4+ 1 145.0509 -0.36
146.9666 C5H4ClOS+ 2 146.9666 0.14
147.0005 C7H3N2S+ 1 147.0011 -4.66
148.009 C7H4N2S+ 1 148.009 0
149.0154 C9H6Cl+ 1 149.0153 0.98
149.9981 C7H3ClN2+ 2 149.9979 1.22
150.0338 C11H4N+ 1 150.0338 -0.1
150.0464 C12H6+ 1 150.0464 -0.28
151.0417 C11H5N+ 1 151.0417 0.13
152.0495 C11H6N+ 1 152.0495 0.09
153.0214 C7H6ClN2+ 2 153.0214 -0.21
153.0337 C11H5O+ 2 153.0335 1.23
153.0447 C10H5N2+ 1 153.0447 0.04
153.0573 C11H7N+ 1 153.0573 -0.07
154.04 C9H4N3+ 1 154.04 0.24
155.0007 C6H4ClN2O+ 1 155.0007 0.28
155.9668 C6H3ClNS+ 2 155.9669 -0.48
156.003 C10H4S+ 1 156.0028 1.01
157.0108 C10H5S+ 1 157.0106 0.78
157.0522 C10H7NO+ 2 157.0522 -0.1
158.9996 C10H4Cl+ 1 158.9996 -0.09
160.0075 C10H5Cl+ 1 160.0074 0.13
161.0027 C9H4ClN+ 2 161.0027 0.32
161.0151 C10H6Cl+ 1 161.0153 -0.9
162.0105 C9H5ClN+ 2 162.0105 -0.08
162.0338 C12H4N+ 1 162.0338 -0.22
163.0058 C8H4ClN2+ 2 163.0058 0.48
163.0325 C8H7N2S+ 1 163.0324 0.64
164.0492 C12H6N+ 1 164.0495 -1.5
165.0215 C8H6ClN2+ 2 165.0214 0.77
165.0446 C11H5N2+ 1 165.0447 -0.57
166.0524 C11H6N2+ 1 166.0525 -0.9
167.0367 C11H5NO+ 2 167.0366 0.63
167.0606 C11H7N2+ 1 167.0604 1.41
168.0443 C11H6NO+ 2 168.0444 -0.36
169.0105 C11H5S+ 1 169.0106 -1.11
169.0523 C11H7NO+ 2 169.0522 0.56
169.9685 C8H4Cl2+ 1 169.9685 0.31
170.06 C11H8NO+ 1 170.06 -0.12
170.9778 C9HNOS+ 2 170.9773 2.77
170.9991 C11H4Cl+ 1 170.9996 -2.83
173.0158 C11H6Cl+ 1 173.0153 2.92
174.0105 C10H5ClN+ 2 174.0105 0.21
176.0023 C10H5ClO+ 2 176.0023 -0.53
176.0373 C12H4N2+ 1 176.0369 2.33
177.0101 C10H6ClO+ 2 177.0102 -0.45
177.0448 C12H5N2+ 1 177.0447 0.2
178.0399 C11H4N3+ 1 178.04 -0.47
178.0525 C12H6N2+ 1 178.0525 -0.22
179.0258 C10H8ClO+ 1 179.0258 -0.11
179.049 C13H7O+ 2 179.0491 -1.01
179.0604 C12H7N2+ 1 179.0604 -0.03
180.0444 C12H6NO+ 2 180.0444 -0.06
180.0556 C11H6N3+ 1 180.0556 0.09
181.0521 C12H7NO+ 2 181.0522 -0.8
183.0137 C11H5NS+ 1 183.0137 0.16
184.0217 C11H6NS+ 1 184.0215 1
185.0027 C11H4ClN+ 2 185.0027 -0.1
185.0162 C10H5N2S+ 1 185.0168 -3.11
185.0473 C8H10ClN2O+ 1 185.0476 -1.44
186.0105 C11H5ClN+ 2 186.0105 -0.18
187.0183 C11H6ClN+ 2 187.0183 0.01
188.0261 C11H7ClN+ 2 188.0262 -0.28
189.0102 C11H6ClO+ 2 189.0102 0.01
189.0213 C10H6ClN2+ 2 189.0214 -0.49
190.0055 C10H5ClNO+ 2 190.0054 0.43
191.9791 C10H5ClS+ 1 191.9795 -2.19
193.9685 C10H4Cl2+ 1 193.9685 0.43
194.0057 C12H4NS+ 1 194.0059 -1.22
194.0475 C12H6N2O+ 1 194.0475 0.03
195.0553 C12H7N2O+ 1 195.0553 0.06
195.9842 C10H6Cl2+ 1 195.9841 0.37
198.055 C12H8NO2+ 1 198.055 0.28
200.0026 C12H5ClO+ 2 200.0023 1.08
202.0053 C11H5ClNO+ 2 202.0054 -0.53
203.0131 C11H6ClNO+ 2 203.0132 -0.61
204.021 C11H7ClNO+ 2 204.0211 -0.14
206.0474 C13H6N2O+ 1 206.0475 -0.17
207.0551 C13H7N2O+ 1 207.0553 -0.67
209.0171 C12H5N2S+ 1 209.0168 1.5
210.0246 C12H6N2S+ 1 210.0246 -0.05
211.0326 C12H7N2S+ 1 211.0324 0.87
212.0163 C12H6NOS+ 3 212.0165 -0.85
213.0213 C12H6ClN2+ 1 213.0214 -0.71
214.0057 C12H5ClNO+ 2 214.0054 1.08
215.0133 C12H6ClNO+ 2 215.0132 0.17
216.021 C12H7ClNO+ 2 216.0211 -0.27
216.9746 C11H4ClNS+ 2 216.9747 -0.69
220.016 C8H10Cl2N2O+ 1 220.0165 -2.18
220.982 C11H6ClOS+ 2 220.9822 -1
222.9712 C11H5Cl2O+ 2 222.9712 -0.07
229.016 C12H6ClN2O+ 1 229.0163 -1.56
241.0163 C13H6ClN2O+ 1 241.0163 -0.19
242.0241 C13H7ClN2O+ 1 242.0241 -0.05
245.9773 C12H5ClNOS+ 3 245.9775 -0.69
247.9665 C12H4Cl2NO+ 2 247.9664 0.3
PK$NUM_PEAK: 262
PK$PEAK: m/z int. rel.int.
50.0151 1185120.1 58
51.0104 59778.1 2
51.0229 586838.5 28
52.0182 2290981.8 112
53.0022 865733.4 42
53.0386 220373.3 10
53.9975 55232.3 2
54.0338 351227.5 17
55.0179 368101 18
56.9793 162424.7 7
57.9871 301264.7 14
58.995 87522 4
59.9665 971384.6 47
59.9903 596630.9 29
60.984 375858.1 18
61.0073 351164.2 17
61.9792 6022569 295
62.0151 1396900 68
63.0229 5460184 268
64.0182 14848707 729
65.0022 269147.3 13
65.026 1943827.5 95
65.0386 253809.9 12
66.01 100104.9 4
66.0213 78561.9 3
66.0338 915228.9 44
66.0464 198542.3 9
67.0291 270439.7 13
67.0416 52343.9 2
68.0131 895162.9 43
68.9793 4174128 205
69.9746 793204.3 38
69.9872 967124.7 47
71.9903 348017.8 17
72.9839 6673671.5 327
73.9792 795896.7 39
74.015 2570559.8 126
75.0103 2045475.2 100
75.0229 5224447 256
76.0181 19899368 977
77.0022 237856.8 11
77.0259 1780451.8 87
77.0385 479945.2 23
78.0338 11123270 546
78.9403 3167010 155
80.0131 201860 9
80.0368 61116.2 3
80.9793 405295.8 19
81.0335 349205.9 17
81.9872 1477144 72
82.0287 1556264 76
82.9824 227987.4 11
82.9949 514069.5 25
83.0365 210271 10
83.9761 95195.2 4
83.9903 1085496.5 53
84.9839 2872823 141
85.9695 1559421.6 76
85.9792 4453512.5 218
85.9915 347005.5 17
86.9997 106234.9 5
87.0229 222696.6 10
87.9948 407405.2 20
88.0182 1060477.2 52
88.0307 262061.4 12
89.026 463657.4 22
89.0385 442720.1 21
90.0105 4380481 215
90.0339 3384929 166
91.0291 7988591 392
91.0417 467081.8 22
92.0369 5780936 284
92.9794 1890181.8 92
93.9747 378229.8 18
93.9872 2581725.8 126
94.0288 251533.25 12
94.9825 70097.3 3
94.995 302222 14
95.0492 896543.9 44
95.9902 758056.6 37
96.0028 106250 5
96.0444 209725.1 10
96.984 2465594 121
97.9792 395874.8 19
97.9937 389808.9 19
98.0152 698174.1 34
98.9995 214853.8 10
99.0229 2929324 143
99.9948 12298470 604
101.0023 120344 5
101.0135 207865.4 10
101.0386 237790.2 11
102.0339 619831.1 30
102.0465 688020.6 33
102.9403 508272.2 24
103.0291 3087822.2 151
103.0416 379933.7 18
104.0369 851027.2 41
104.0495 339424.5 16
105.0448 603855 29
105.9512 282402.7 13
106.9825 90624.2 4
107.9902 4696044.5 230
108.9839 495539.6 24
108.9981 2247789 110
109.9793 219929.2 10
110.006 102671.6 5
110.9998 248110.7 12
111.9948 4136132.2 203
113.0026 692004.1 34
113.0386 1856812.9 91
113.9741 725640.2 35
114.0339 372937.2 18
114.0464 67188.3 3
115.0418 98838.4 4
115.0542 1102450 54
116.0371 444819.2 21
116.956 972795.4 47
117.0448 484759.2 23
118.0052 507767.8 24
118.0411 53451.9 2
118.0525 952037.4 46
119.0494 208520.6 10
119.9903 1538122 75
120.0446 195594 9
120.9981 2823987.2 138
121.0396 354401.3 17
122.0152 239699.7 11
122.9997 77318.4 3
123.0102 72743 3
123.023 1419945 69
123.9951 593547.4 29
124.0182 725949.5 35
124.0308 1236906.2 60
125.0028 679518.2 33
125.0386 6881087 338
126.0464 20330064 999
127.0058 15852724 778
127.0416 1044859.2 51
127.9897 373513.8 18
128.0496 275409.5 13
128.956 3928188 193
129.0101 412636.4 20
129.0447 1158742.5 56
129.9514 225881.5 11
130.0054 681035.3 33
130.0399 590082.9 28
130.0525 236039.7 11
131.9846 116994 5
132.9838 56607.1 2
135.0011 1775528.2 87
136.0075 2490786.8 122
136.0268 212784 10
136.9904 61964 3
137.0386 592861.5 29
138.0105 538842.2 26
138.0339 993999.2 48
139.0058 4714391 231
139.0417 388160.7 19
140.0495 7189921 353
142.0056 70331.5 3
143.0492 1791893.8 88
143.9669 2638484 129
145.0163 291582.2 14
145.0508 224764 11
146.9666 249246.5 12
147.0005 828219.6 40
148.009 13791380 677
149.0154 361454.1 17
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//
