ACCESSION: MSBNK-Eawag-EQ321107
RECORD_TITLE: Triclabendazole; LC-ESI-QFT; MS2; CE: 120; 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 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$CHROMATOGRAPHY: RETENTION_TIME 14.2 min
AC$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: splash10-00fv-1920000000-b0c52a3ccb495f6bb434
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0151 C4H2+ 1 50.0151 -1.03
51.0229 C4H3+ 1 51.0229 -0.52
52.0181 C3H2N+ 1 52.0182 -1.07
53.0022 C3HO+ 1 53.0022 -0.4
54.0338 C3H4N+ 1 54.0338 -0.29
55.0178 C3H3O+ 1 55.0178 -0.93
57.9871 C2H2S+ 1 57.9872 -1.25
58.9951 C2H3S+ 1 58.995 1.06
59.9664 COS+ 1 59.9664 -0.45
59.9902 CH2NS+ 1 59.9902 -0.27
60.9839 C2H2Cl+ 1 60.984 -0.72
61.9792 CHClN+ 1 61.9792 -0.37
62.0151 C5H2+ 1 62.0151 -0.35
63.0229 C5H3+ 1 63.0229 -0.74
64.0182 C4H2N+ 1 64.0182 -0.09
65.026 C4H3N+ 1 65.026 -0.01
65.0386 C5H5+ 1 65.0386 0.21
66.0338 C4H4N+ 1 66.0338 -0.54
68.0131 C3H2NO+ 1 68.0131 -0.44
68.9793 C3HS+ 1 68.9793 -0.54
69.9746 C2NS+ 1 69.9746 -0.52
69.9872 C3H2S+ 1 69.9872 -0.04
71.9901 C2H2NS+ 1 71.9902 -2.03
72.9839 C3H2Cl+ 1 72.984 -0.74
73.9792 C2HClN+ 1 73.9792 -0.45
74.015 C6H2+ 1 74.0151 -0.83
75.0103 C5HN+ 1 75.0104 -1.07
75.0229 C6H3+ 1 75.0229 -1.02
76.0181 C5H2N+ 1 76.0182 -0.73
77.0259 C5H3N+ 1 77.026 -1.3
78.0338 C5H4N+ 1 78.0338 -0.2
78.9403 CClS+ 1 78.9404 -0.44
79.0179 C5H3O+ 1 79.0178 0.37
80.0131 C4H2NO+ 1 80.0131 -0.38
80.9793 C4HS+ 1 80.9793 -0.46
81.9871 C4H2S+ 1 81.9872 -0.4
82.0287 C4H4NO+ 1 82.0287 -0.37
82.9949 C4H3S+ 1 82.995 -0.69
83.0365 C4H5NO+ 1 83.0366 -0.54
83.9903 C3H2NS+ 1 83.9902 0.4
84.9839 C4H2Cl+ 1 84.984 -1.11
85.9695 C2NOS+ 1 85.9695 -0.24
85.9792 C3HClN+ 1 85.9792 -0.15
86.9996 C4H4Cl+ 1 86.9996 -0.39
87.9948 C3H3ClN+ 1 87.9949 -0.38
88.0181 C6H2N+ 1 88.0182 -0.4
89.026 C6H3N+ 1 89.026 -0.34
90.0105 C3H5ClN+ 1 90.0105 0.41
90.0339 C6H4N+ 1 90.0338 0.6
91.0291 C5H3N2+ 1 91.0291 0.06
92.0369 C5H4N2+ 1 92.0369 0
92.0494 C6H6N+ 1 92.0495 -0.28
92.9793 C5HS+ 1 92.9793 -0.83
93.9746 C4NS+ 1 93.9746 0.25
93.9872 C5H2S+ 1 93.9872 0.29
94.9824 C4HNS+ 1 94.9824 -0.02
94.9951 C5H3S+ 1 94.995 0.55
95.0493 C6H7O+ 2 95.0491 1.25
95.9901 C4H2NS+ 1 95.9902 -1.21
96.0028 C5H4S+ 1 96.0028 0.29
96.0444 C5H6NO+ 2 96.0444 0.1
96.9839 C5H2Cl+ 1 96.984 -0.04
97.9793 C4HClN+ 1 97.9792 0.58
99.0228 C8H3+ 1 99.0229 -1.18
99.9948 C4H3ClN+ 2 99.9949 -0.13
101.0135 C6HN2+ 1 101.0134 0.65
102.0338 C7H4N+ 1 102.0338 0.14
102.0465 C8H6+ 1 102.0464 0.77
102.9403 C3ClS+ 1 102.9404 -0.63
103.0291 C6H3N2+ 1 103.0291 -0.04
103.0416 C7H5N+ 1 103.0417 -0.59
104.0368 C6H4N2+ 1 104.0369 -0.67
104.0495 C7H6N+ 1 104.0495 0.62
105.0447 C6H5N2+ 1 105.0447 0.15
105.9512 C2HClNS+ 1 105.9513 -0.98
107.9902 C5H2NS+ 1 107.9902 -0.15
108.9839 C6H2Cl+ 1 108.984 -0.04
108.9981 C5H3NS+ 1 108.9981 0.17
109.979 C5HClN+ 1 109.9792 -1.76
110.0059 C5H4NS+ 1 110.0059 0.21
111.0001 C6H4Cl+ 1 110.9996 4.11
111.9948 C5H3ClN+ 2 111.9949 -0.03
113.0026 C5H4ClN+ 2 113.0027 -0.34
113.0386 C9H5+ 1 113.0386 0.03
113.9742 C4HClNO+ 2 113.9741 0.46
115.0542 C9H7+ 1 115.0542 0.12
116.0368 C7H4N2+ 1 116.0369 -0.51
116.9561 C4H2ClS+ 1 116.956 0.21
117.0448 C7H5N2+ 1 117.0447 0.47
118.0053 C4H5ClNO+ 2 118.0054 -0.66
118.0525 C7H6N2+ 1 118.0525 -0.25
119.9903 C6H2NS+ 1 119.9902 0.03
120.0444 C7H6NO+ 2 120.0444 0.5
120.9981 C6H3NS+ 1 120.9981 0.24
121.0397 C6H5N2O+ 1 121.0396 0.25
123.0229 C10H3+ 1 123.0229 -0.3
123.9949 C6H3ClN+ 2 123.9949 0.3
124.0308 C10H4+ 1 124.0308 0.55
125.0027 C6H4ClN+ 2 125.0027 0.25
125.0386 C10H5+ 1 125.0386 0.27
126.0464 C10H6+ 1 126.0464 0.3
127.0058 C5H4ClN2+ 2 127.0058 -0.02
127.9897 C5H3ClNO+ 2 127.9898 -0.53
128.0495 C9H6N+ 1 128.0495 -0.12
128.956 C5H2ClS+ 1 128.956 -0.35
129.0101 C6H6ClO+ 2 129.0102 -0.53
129.0447 C8H5N2+ 1 129.0447 0.12
130.0055 C5H5ClNO+ 2 130.0054 0.63
130.0401 C7H4N3+ 1 130.04 0.66
130.0525 C8H6N2+ 1 130.0525 -0.23
131.0604 C8H7N2+ 1 131.0604 0.27
131.9846 CH6Cl2N2O+ 1 131.9852 -4.01
135.0011 C6H3N2S+ 1 135.0011 -0.19
136.0079 C8H5Cl+ 1 136.0074 3.76
136.0217 C7H6NS+ 1 136.0215 1.5
136.0267 C6H4N2O2+ 2 136.0267 -0.51
136.9902 C6H2ClN2+ 1 136.9901 0.57
138.0105 C7H5ClN+ 2 138.0105 -0.1
138.0342 C10H4N+ 1 138.0338 2.64
139.0058 C6H4ClN2+ 2 139.0058 0.13
139.9899 C6H3ClNO+ 2 139.9898 0.66
140.0495 C10H6N+ 1 140.0495 -0.18
142.0055 C6H5ClNO+ 2 142.0054 0.79
143.0011 C5H4ClN2O+ 1 143.0007 2.89
143.0491 C10H7O+ 2 143.0491 -0.22
143.967 C5H3ClNS+ 2 143.9669 0.25
145.0164 C5H6ClN2O+ 1 145.0163 0.37
145.0509 C7H5N4+ 1 145.0509 0.4
146.9667 C5H4ClOS+ 2 146.9666 0.48
147.0012 C7H3N2S+ 1 147.0011 0.1
147.055 C8H7N2O+ 1 147.0553 -1.9
148.009 C7H4N2S+ 1 148.009 0
149.0154 C9H6Cl+ 1 149.0153 0.78
149.998 C7H3ClN2+ 2 149.9979 0.22
150.034 C11H4N+ 1 150.0338 0.83
151.0417 C11H5N+ 1 151.0417 0.06
152.0137 C7H5ClN2+ 2 152.0136 0.54
152.0495 C11H6N+ 1 152.0495 0.09
153.012 C6H5N2OS+ 1 153.0117 2.16
153.0214 C7H6ClN2+ 2 153.0214 -0.15
153.0448 C10H5N2+ 1 153.0447 0.43
153.0573 C11H7N+ 1 153.0573 -0.07
154.0402 C9H4N3+ 1 154.04 1.15
155.0005 C6H4ClN2O+ 1 155.0007 -1.01
155.9669 C6H3ClNS+ 2 155.9669 -0.16
157.0107 C10H5S+ 1 157.0106 0.21
157.0522 C10H7NO+ 2 157.0522 -0.03
158.9996 C10H4Cl+ 1 158.9996 0.16
160.0075 C10H5Cl+ 1 160.0074 0.13
161.0027 C9H4ClN+ 2 161.0027 0.26
161.0152 C10H6Cl+ 1 161.0153 -0.46
162.0105 C9H5ClN+ 2 162.0105 0.29
162.0424 C8H6N2O2+ 2 162.0424 0.25
163.0324 C8H7N2S+ 1 163.0324 -0.1
164.0036 C7H4N2OS+ 2 164.0039 -1.62
164.0497 C12H6N+ 1 164.0495 1.61
165.0215 C8H6ClN2+ 2 165.0214 0.35
165.0447 C11H5N2+ 1 165.0447 -0.15
166.0525 C11H6N2+ 1 166.0525 -0.54
167.0364 C11H5NO+ 2 167.0366 -1.11
167.0604 C11H7N2+ 1 167.0604 0.03
168.0445 C11H6NO+ 2 168.0444 0.47
169.0102 C11H5S+ 1 169.0106 -2.77
169.9686 C8H4Cl2+ 1 169.9685 0.67
170.0601 C11H8NO+ 1 170.06 0.12
170.9778 C9HNOS+ 2 170.9773 2.77
173.0154 C11H6Cl+ 1 173.0153 0.96
174.0105 C10H5ClN+ 2 174.0105 0.04
176.0023 C10H5ClO+ 2 176.0023 -0.36
176.0371 C12H4N2+ 1 176.0369 1.31
177.0104 C10H6ClO+ 2 177.0102 1.19
177.0446 C12H5N2+ 1 177.0447 -0.42
178.0526 C12H6N2+ 1 178.0525 0.45
179.0258 C10H8ClO+ 1 179.0258 -0.05
179.0493 C13H7O+ 2 179.0491 0.61
179.0604 C12H7N2+ 1 179.0604 -0.08
180.0444 C12H6NO+ 2 180.0444 -0.06
180.0556 C11H6N3+ 1 180.0556 0.04
181.0521 C12H7NO+ 2 181.0522 -0.8
182.9778 C7H4ClN2S+ 2 182.9778 -0.29
183.0138 C11H5NS+ 1 183.0137 0.65
184.0216 C11H6NS+ 1 184.0215 0.4
185.0027 C11H4ClN+ 2 185.0027 0.12
185.0161 C10H5N2S+ 2 185.0168 -3.76
185.0474 C8H10ClN2O+ 1 185.0476 -1.34
186.0105 C11H5ClN+ 2 186.0105 0.14
187.0183 C11H6ClN+ 2 187.0183 -0.15
188.0262 C11H7ClN+ 2 188.0262 0.04
189.0102 C11H6ClO+ 2 189.0102 0.01
189.0213 C10H6ClN2+ 2 189.0214 -0.65
190.0053 C10H5ClNO+ 2 190.0054 -0.62
191.9794 C10H5ClS+ 1 191.9795 -0.31
193.9685 C10H4Cl2+ 2 193.9685 0.48
194.006 C12H4NS+ 1 194.0059 0.28
194.0477 C12H6N2O+ 1 194.0475 1.22
194.9765 C10H5Cl2+ 2 194.9763 1.12
195.0554 C12H7N2O+ 1 195.0553 0.52
195.9841 C10H6Cl2+ 1 195.9841 0.22
196.9935 C8H6ClN2S+ 2 196.9935 0.14
198.0551 C12H8NO2+ 1 198.055 0.68
198.9725 C7H4ClN2OS+ 2 198.9727 -0.99
200.0024 C12H5ClO+ 2 200.0023 0.08
202.0053 C11H5ClNO+ 2 202.0054 -0.48
202.0292 C11H7ClN2+ 2 202.0292 -0.14
203.0131 C11H6ClNO+ 2 203.0132 -0.75
204.0213 C11H7ClNO+ 2 204.0211 0.89
206.0473 C13H6N2O+ 1 206.0475 -0.7
207.0554 C13H7N2O+ 1 207.0553 0.34
209.0167 C12H5N2S+ 1 209.0168 -0.36
210.0245 C12H6N2S+ 1 210.0246 -0.57
211.0325 C12H7N2S+ 1 211.0324 0.3
212.0165 C12H6NOS+ 2 212.0165 0.14
213.0213 C12H6ClN2+ 1 213.0214 -0.57
214.0055 C12H5ClNO+ 2 214.0054 0.43
215.0132 C12H6ClNO+ 2 215.0132 0.03
216.0212 C12H7ClNO+ 2 216.0211 0.47
216.9745 C11H4ClNS+ 2 216.9747 -0.92
218.9903 C11H6ClNS+ 2 218.9904 -0.59
219.9747 C11H5ClOS+ 2 219.9744 1.3
220.016 C8H10Cl2N2O+ 1 220.0165 -2.27
220.9923 C12H7Cl2+ 2 220.9919 1.85
221.9873 C11H6Cl2N+ 3 221.9872 0.67
222.9712 C11H5Cl2O+ 2 222.9712 -0.03
223.9789 C11H6Cl2O+ 2 223.979 -0.63
229.0164 C12H6ClN2O+ 1 229.0163 0.58
233.9635 C12H4Cl2O+ 2 233.9634 0.38
237.0118 C13H5N2OS+ 2 237.0117 0.17
238.02 C13H6N2OS+ 1 238.0195 1.91
239.0274 C13H7N2OS+ 1 239.0274 0.12
241.0164 C13H6ClN2O+ 1 241.0163 0.18
242.0241 C13H7ClN2O+ 1 242.0241 0.03
244.9938 C12H6ClN2S+ 1 244.9935 1.33
245.9776 C12H5ClNOS+ 3 245.9775 0.25
248.9976 C12H7Cl2N2+ 1 248.9981 -1.73
249.9821 C12H6Cl2NO+ 2 249.9821 -0.06
250.9899 C12H7Cl2NO+ 2 250.9899 0.08
272.9884 C13H6ClN2OS+ 2 272.9884 -0.14
273.9962 C13H7ClN2OS+ 1 273.9962 0.03
275.985 C13H6Cl2N2O+ 1 275.9852 -0.61
PK$NUM_PEAK: 239
PK$PEAK: m/z int. rel.int.
50.0151 264998.8 4
51.0229 229961.7 4
52.0181 703564.6 12
53.0022 273590.4 4
54.0338 329980.3 5
55.0178 67506 1
57.9871 85791.8 1
58.9951 74444.4 1
59.9664 324057.7 5
59.9902 115746.1 2
60.9839 121573.7 2
61.9792 2250620 39
62.0151 232979.1 4
63.0229 1219741.9 21
64.0182 5482171.5 95
65.026 292242.1 5
65.0386 120588.6 2
66.0338 424793.5 7
68.0131 341691.9 5
68.9793 1136957.5 19
69.9746 272286.5 4
69.9872 280783.5 4
71.9901 112953.6 1
72.9839 2843453 49
73.9792 260869.2 4
74.015 660277.4 11
75.0103 316251.4 5
75.0229 1072599.9 18
76.0181 6572256.5 115
77.0259 537625.9 9
78.0338 4283510 74
78.9403 1341435.5 23
79.0179 71345.4 1
80.0131 202230.2 3
80.9793 75427 1
81.9871 513766.8 8
82.0287 1155380.2 20
82.9949 555004 9
83.0365 252053.7 4
83.9903 595750.7 10
84.9839 714652.6 12
85.9695 810106.4 14
85.9792 1399173.9 24
86.9996 213129.8 3
87.9948 210892.8 3
88.0181 284199.6 4
89.026 259616.5 4
90.0105 3856568.8 67
90.0339 1846334.1 32
91.0291 7230523.5 126
92.0369 3982681 69
92.0494 301973.3 5
92.9793 416117.5 7
93.9746 66947.2 1
93.9872 763643.8 13
94.9824 63503.5 1
94.9951 81684.3 1
95.0493 111866.3 1
95.9901 519742.3 9
96.0028 250959 4
96.0444 87370.9 1
96.9839 1651831.6 28
97.9793 95496.9 1
99.0228 69821.1 1
99.9948 8767911 153
101.0135 92629.5 1
102.0338 605370.2 10
102.0465 253728.7 4
102.9403 209745.3 3
103.0291 3209045.8 56
103.0416 478765 8
104.0368 702537.9 12
104.0495 197452.2 3
105.0447 108403.2 1
105.9512 78179.2 1
107.9902 5775299.5 101
108.9839 673065.2 11
108.9981 2143778.8 37
109.979 74222.3 1
110.0059 317585.7 5
111.0001 109550.9 1
111.9948 4771397.5 83
113.0026 1259284.8 22
113.0386 71974.1 1
113.9742 921459.3 16
115.0542 228162.4 3
116.0368 516639.7 9
116.9561 1364461.9 23
117.0448 867002.4 15
118.0053 430901.3 7
118.0525 1127632.1 19
119.9903 1519563.8 26
120.0444 345884 6
120.9981 1870027.6 32
121.0397 338388.6 5
123.0229 116467.6 2
123.9949 1222594.6 21
124.0308 113871.1 1
125.0027 1218450.6 21
125.0386 1446306 25
126.0464 6026150.5 105
127.0058 42859804 750
127.9897 462809 8
128.0495 202822.2 3
128.956 4731854.5 82
129.0101 802709.9 14
129.0447 576161.2 10
130.0055 1428103.6 24
130.0401 942671.9 16
130.0525 696198 12
131.0604 249669.3 4
131.9846 315320.3 5
135.0011 4798977.5 84
136.0079 2156651.2 37
136.0217 115335.8 2
136.0267 111672.8 1
136.9902 103679.8 1
138.0105 1900139 33
138.0342 209102 3
139.0058 11261554 197
139.9899 808760.6 14
140.0495 4558998.5 79
142.0055 341457.7 5
143.0011 69258.5 1
143.0491 405903 7
143.967 8233247 144
145.0164 505830.2 8
145.0509 285062.9 4
146.9667 326127.2 5
147.0012 580263.1 10
147.055 76094.1 1
148.009 21551796 377
149.0154 385838.1 6
149.998 372265.2 6
150.034 274958.5 4
151.0417 5021177.5 87
152.0137 385337.8 6
152.0495 2902376.8 50
153.012 384321.1 6
153.0214 1946272.6 34
153.0448 300798.7 5
153.0573 4534890 79
154.0402 102444.2 1
155.0005 703864.9 12
155.9669 4471904.5 78
157.0107 247646.2 4
157.0522 301393.1 5
158.9996 316996 5
160.0075 7882052.5 137
161.0027 344806.1 6
161.0152 1441522.8 25
162.0105 255126.5 4
162.0424 113322.7 1
163.0324 7638488.5 133
164.0036 497991.6 8
164.0497 93586.4 1
165.0215 1566749.4 27
165.0447 339183 5
166.0525 285943.9 5
167.0364 86276.4 1
167.0604 367560.2 6
168.0445 530513.4 9
169.0102 74858.3 1
169.9686 662876.8 11
170.0601 3490488.5 61
170.9778 57072640 999
173.0154 327986.7 5
174.0105 1977339.1 34
176.0023 849635.2 14
176.0371 119191.6 2
177.0104 73273 1
177.0446 323458.3 5
178.0526 1509471.1 26
179.0258 733531.8 12
179.0493 391596.3 6
179.0604 4874214.5 85
180.0444 7128934.5 124
180.0556 1271158.2 22
181.0521 901814.1 15
182.9778 703130.8 12
183.0138 1706343.8 29
184.0216 1738029.6 30
185.0027 918709.1 16
185.0161 88088 1
185.0474 86357.6 1
186.0105 1789412.6 31
187.0183 3704812.2 64
188.0262 5542659 97
189.0102 10979158 192
189.0213 2997932 52
190.0053 230426.5 4
191.9794 271707 4
193.9685 972066.6 17
194.006 317022.4 5
194.0477 662556.3 11
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//
