ACCESSION: MSBNK-Eawag-EQ321109
RECORD_TITLE: Triclabendazole; LC-ESI-QFT; MS2; CE: 180; 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 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$CHROMATOGRAPHY: RETENTION_TIME 14.2 min
AC$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: splash10-01t9-9400000000-01804ca8c80b2ce0ff18
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0151 C4H2+ 1 50.0151 0.57
51.0103 C3HN+ 1 51.0104 -0.6
51.023 C4H3+ 1 51.0229 0.46
52.0182 C3H2N+ 1 52.0182 0.28
53.0022 C3HO+ 1 53.0022 0.17
53.0386 C4H5+ 1 53.0386 0.25
53.9975 C2NO+ 1 53.9974 0.37
54.0338 C3H4N+ 1 54.0338 -0.84
55.0179 C3H3O+ 1 55.0178 0.16
56.9794 C2HS+ 1 56.9793 0.4
57.9872 C2H2S+ 1 57.9872 -0.04
58.9949 C2H3S+ 1 58.995 -2.16
59.9664 COS+ 1 59.9664 -0.28
59.9903 CH2NS+ 1 59.9902 0.39
60.984 C2H2Cl+ 1 60.984 0.1
61.0073 C5H+ 1 61.0073 -0.27
61.9792 CHClN+ 1 61.9792 -0.05
62.0151 C5H2+ 1 62.0151 -0.19
63.0229 C5H3+ 1 63.0229 -0.1
64.0182 C4H2N+ 1 64.0182 -0.09
65.0022 C4HO+ 1 65.0022 0.45
65.026 C4H3N+ 1 65.026 -0.16
65.0386 C5H5+ 1 65.0386 -0.25
66.01 C4H2O+ 1 66.01 -0.4
66.0212 C3H2N2+ 1 66.0212 -0.14
66.0339 C4H4N+ 1 66.0338 1.13
66.0464 C5H6+ 1 66.0464 -0.48
67.029 C3H3N2+ 1 67.0291 -0.81
67.0415 C4H5N+ 1 67.0417 -1.95
68.0131 C3H2NO+ 1 68.0131 -0.59
68.9793 C3HS+ 1 68.9793 -0.4
69.9746 C2NS+ 1 69.9746 -0.38
69.9872 C3H2S+ 1 69.9872 0.11
71.9902 C2H2NS+ 1 71.9902 -0.51
72.9839 C3H2Cl+ 1 72.984 -0.33
73.9792 C2HClN+ 1 73.9792 -0.58
74.0151 C6H2+ 1 74.0151 -0.56
75.0103 C5HN+ 1 75.0104 -0.67
75.0229 C6H3+ 1 75.0229 -0.62
76.0181 C5H2N+ 1 76.0182 -0.73
77.0021 C5HO+ 1 77.0022 -0.92
77.0259 C5H3N+ 1 77.026 -0.92
77.0385 C6H5+ 1 77.0386 -0.73
78.0338 C5H4N+ 1 78.0338 -0.2
78.9403 CClS+ 1 78.9404 -0.57
79.0178 C5H3O+ 1 79.0178 -0.77
80.0131 C4H2NO+ 1 80.0131 0
80.037 C4H4N2+ 1 80.0369 0.63
80.9793 C4HS+ 1 80.9793 -0.59
81.0335 C5H5O+ 1 81.0335 -0.51
81.9872 C4H2S+ 1 81.9872 -0.03
82.0287 C4H4NO+ 1 82.0287 -0.61
82.9824 C3HNS+ 1 82.9824 -0.02
82.9949 C4H3S+ 1 82.995 -1.17
83.0366 C4H5NO+ 1 83.0366 0.18
83.9762 C4HCl+ 1 83.9761 0.61
83.9902 C3H2NS+ 1 83.9902 -0.08
84.9839 C4H2Cl+ 1 84.984 -0.76
85.9695 C2NOS+ 1 85.9695 0.1
85.9792 C3HClN+ 1 85.9792 -0.5
85.9917 C4H3Cl+ 1 85.9918 -1.27
87.0229 C7H3+ 1 87.0229 0.04
87.9948 C3H3ClN+ 1 87.9949 -0.15
88.0182 C6H2N+ 1 88.0182 -0.06
88.0307 C7H4+ 1 88.0308 -0.13
89.026 C6H3N+ 1 89.026 -0.23
89.0386 C7H5+ 1 89.0386 -0.3
90.0105 C3H5ClN+ 1 90.0105 0.41
90.0338 C6H4N+ 1 90.0338 0.16
91.0291 C5H3N2+ 1 91.0291 0.17
91.0417 C6H5N+ 1 91.0417 0.1
92.0369 C5H4N2+ 1 92.0369 0
92.9794 C5HS+ 1 92.9793 0.35
93.9746 C4NS+ 1 93.9746 -0.28
93.9872 C5H2S+ 1 93.9872 0.29
94.9824 C4HNS+ 1 94.9824 -0.44
94.9951 C5H3S+ 1 94.995 1.29
95.0491 C6H7O+ 1 95.0491 -0.22
95.9902 C4H2NS+ 1 95.9902 -0.07
96.0029 C5H4S+ 1 96.0028 0.6
96.0443 C5H6NO+ 1 96.0444 -0.94
96.984 C5H2Cl+ 1 96.984 0.06
97.9791 C4HClN+ 1 97.9792 -0.75
97.9934 C3H2N2S+ 1 97.9933 1.12
98.0151 C8H2+ 1 98.0151 0.19
99.0229 C8H3+ 1 99.0229 -0.07
99.9948 C4H3ClN+ 2 99.9949 -0.33
101.0022 C7HO+ 2 101.0022 0.09
101.0135 C6HN2+ 1 101.0134 0.45
101.0386 C8H5+ 1 101.0386 0.33
102.0338 C7H4N+ 1 102.0338 -0.05
102.0464 C8H6+ 1 102.0464 -0.11
102.9404 C3ClS+ 1 102.9404 0.05
103.0291 C6H3N2+ 1 103.0291 -0.04
103.0417 C7H5N+ 1 103.0417 0.38
104.0368 C6H4N2+ 1 104.0369 -1.25
104.0494 C7H6N+ 1 104.0495 -0.25
105.0447 C6H5N2+ 1 105.0447 0.05
105.9513 C2HClNS+ 1 105.9513 0.53
106.9824 C5HNS+ 1 106.9824 0.08
107.9902 C5H2NS+ 1 107.9902 -0.62
108.984 C6H2Cl+ 1 108.984 0.05
108.9981 C5H3NS+ 1 108.9981 -0.11
109.9792 C5HClN+ 1 109.9792 -0.3
110.9997 C6H4Cl+ 1 110.9996 1.22
111.9948 C5H3ClN+ 2 111.9949 -0.21
113.0026 C5H4ClN+ 2 113.0027 -0.6
113.0385 C9H5+ 1 113.0386 -0.32
113.9742 C4HClNO+ 2 113.9741 1.16
114.0339 C8H4N+ 1 114.0338 0.48
114.0465 C9H6+ 1 114.0464 0.51
115.0415 C8H5N+ 1 115.0417 -1.22
115.0543 C9H7+ 1 115.0542 0.38
116.037 C7H4N2+ 1 116.0369 1.21
116.956 C4H2ClS+ 1 116.956 -0.47
117.0446 C7H5N2+ 1 117.0447 -0.72
118.0054 C4H5ClNO+ 2 118.0054 -0.58
118.0414 C8H6O+ 2 118.0413 0.54
118.0525 C7H6N2+ 1 118.0525 -0.5
119.0492 C8H7O+ 2 119.0491 0.33
119.9903 C6H2NS+ 1 119.9902 0.03
120.9981 C6H3NS+ 1 120.9981 0.07
121.0396 C6H5N2O+ 1 121.0396 -0.08
122.0151 C10H2+ 1 122.0151 -0.09
122.9996 C7H4Cl+ 1 122.9996 0.13
123.0104 C9HN+ 1 123.0104 0.48
123.0229 C10H3+ 1 123.0229 0.11
123.9949 C6H3ClN+ 2 123.9949 0.14
124.0182 C9H2N+ 1 124.0182 0.36
124.0308 C10H4+ 1 124.0308 0.31
125.0386 C10H5+ 1 125.0386 0.19
126.0464 C10H6+ 1 126.0464 0.15
127.0057 C5H4ClN2+ 2 127.0058 -0.25
127.0417 C9H5N+ 1 127.0417 0.39
127.99 C5H3ClNO+ 2 127.9898 1.81
128.0495 C9H6N+ 1 128.0495 0.35
128.956 C5H2ClS+ 1 128.956 -0.35
129.0101 C6H6ClO+ 2 129.0102 -0.53
129.0446 C8H5N2+ 1 129.0447 -0.81
129.9512 C4HClNS+ 1 129.9513 -0.88
130.0053 C5H5ClNO+ 2 130.0054 -0.83
130.04 C7H4N3+ 1 130.04 0.51
131.9848 CH6Cl2N2O+ 1 131.9852 -3.1
132.9841 C8H2Cl+ 1 132.984 0.8
135.0007 C6H3N2S+ 1 135.0011 -3
136.0075 C8H5Cl+ 1 136.0074 0.52
136.0266 C6H4N2O2+ 2 136.0267 -1.02
137.0385 C11H5+ 1 137.0386 -0.41
138.0105 C7H5ClN+ 2 138.0105 0.34
138.0338 C10H4N+ 1 138.0338 -0.47
139.0057 C6H4ClN2+ 2 139.0058 -0.09
139.0416 C10H5N+ 1 139.0417 -0.65
140.0495 C10H6N+ 1 140.0495 0.03
143.0492 C10H7O+ 2 143.0491 0.13
143.9668 C5H3ClNS+ 2 143.9669 -0.52
145.016 C5H6ClN2O+ 1 145.0163 -2.05
148.009 C7H4N2S+ 1 148.009 0
149.0152 C9H6Cl+ 1 149.0153 -0.16
150.0337 C11H4N+ 1 150.0338 -0.5
150.0464 C12H6+ 1 150.0464 0.32
151.0417 C11H5N+ 1 151.0417 0.13
152.0495 C11H6N+ 1 152.0495 -0.1
153.0333 C11H5O+ 2 153.0335 -1.38
153.0447 C10H5N2+ 1 153.0447 -0.29
153.0572 C11H7N+ 1 153.0573 -0.4
154.0399 C9H4N3+ 1 154.04 -0.22
155.9667 C6H3ClNS+ 2 155.9669 -1.44
156.0024 C10H4S+ 1 156.0028 -2.71
157.0523 C10H7NO+ 2 157.0522 0.35
158.9997 C10H4Cl+ 1 158.9996 0.54
160.0074 C10H5Cl+ 1 160.0074 0
161.0025 C9H4ClN+ 2 161.0027 -1.11
161.0154 C10H6Cl+ 1 161.0153 0.59
162.0339 C12H4N+ 1 162.0338 0.34
163.0056 C8H4ClN2+ 2 163.0058 -0.87
163.0326 C8H7N2S+ 1 163.0324 1.19
164.0496 C12H6N+ 1 164.0495 0.58
165.0446 C11H5N2+ 1 165.0447 -0.75
166.0524 C11H6N2+ 1 166.0525 -0.9
167.0365 C11H5NO+ 2 167.0366 -0.57
168.0446 C11H6NO+ 2 168.0444 1.07
169.052 C11H7NO+ 2 169.0522 -1.21
169.9683 C8H4Cl2+ 1 169.9685 -0.92
170.06 C11H8NO+ 1 170.06 -0.41
170.9778 C9HNOS+ 2 170.9773 2.65
170.9996 C11H4Cl+ 1 170.9996 -0.02
174.0106 C10H5ClN+ 2 174.0105 0.73
176.0021 C10H5ClO+ 2 176.0023 -1.61
176.0364 C12H4N2+ 1 176.0369 -2.67
177.0446 C12H5N2+ 1 177.0447 -0.65
178.0401 C11H4N3+ 1 178.04 0.49
178.0524 C12H6N2+ 1 178.0525 -0.62
179.0603 C12H7N2+ 1 179.0604 -0.19
180.0445 C12H6NO+ 2 180.0444 0.55
180.0554 C11H6N3+ 1 180.0556 -1.24
183.0135 C11H5NS+ 1 183.0137 -1.27
186.0111 C11H5ClN+ 1 186.0105 3.26
187.0184 C11H6ClN+ 2 187.0183 0.33
189.0214 C10H6ClN2+ 2 189.0214 -0.07
195.0548 C12H7N2O+ 1 195.0553 -2.3
204.0203 C11H7ClNO+ 1 204.0211 -3.96
214.0054 C12H5ClNO+ 2 214.0054 -0.08
PK$NUM_PEAK: 210
PK$PEAK: m/z int. rel.int.
50.0151 2683460.2 104
51.0103 290972.6 11
51.023 1112980.6 43
52.0182 4140151 160
53.0022 1111784.2 43
53.0386 268293.9 10
53.9975 76019 2
54.0338 78739 3
55.0179 864488.4 33
56.9794 303205.7 11
57.9872 419359 16
58.9949 45214.6 1
59.9664 1103490.4 42
59.9903 706327.4 27
60.984 748097.1 29
61.0073 1010088.2 39
61.9792 8836232 342
62.0151 3826875.8 148
63.0229 8725655 338
64.0182 15851117 614
65.0022 780449.6 30
65.026 2753486.2 106
65.0386 352436 13
66.01 96662.4 3
66.0212 200750.7 7
66.0339 427368.8 16
66.0464 220117.5 8
67.029 333721.5 12
67.0415 185190.8 7
68.0131 752910.1 29
68.9793 4975159 192
69.9746 1534403.5 59
69.9872 955349.6 37
71.9902 251989.3 9
72.9839 7595195 294
73.9792 890769.4 34
74.0151 6248738 242
75.0103 5999085.5 232
75.0229 8899108 345
76.0181 25765764 999
76.0307 2200317 85
77.0021 366960.5 14
77.0259 1758838 68
77.0385 551171.4 21
78.0338 9383601 363
78.9403 3466760.2 134
79.0178 266241.6 10
80.0131 116830.7 4
80.037 69730.7 2
80.9793 648993.3 25
81.0335 272964.8 10
81.9872 1543314.9 59
82.0287 721454.1 27
82.9824 282406.6 10
82.9949 97512.3 3
83.0366 42867.3 1
83.9762 191681.7 7
83.9902 880017.8 34
84.9839 2897989.5 112
85.9695 1014710.9 39
85.9792 5560907 215
85.9917 369213.6 14
86.0151 598178 23
87.0229 1152070.8 44
87.9948 471957.5 18
88.0182 1620915.4 62
88.0307 539789.9 20
89.026 519723.2 20
89.0386 636226.9 24
90.0105 1388253.4 53
90.0338 2330816.2 90
91.0291 3151254.5 122
91.0417 491323.5 19
92.0369 2734919 106
92.9794 3935729.5 152
93.9746 470435 18
93.9872 2777340.2 107
94.9824 229306.9 8
94.9951 382628.1 14
95.0491 1142920.2 44
95.9902 551357.2 21
96.0029 93084.5 3
96.0443 204673.5 7
96.984 1825359.6 70
97.9791 222803 8
97.9934 789015.4 30
98.0151 3397092 131
99.0229 8985974 348
99.9948 5082470.5 197
100.0182 1173172 45
100.0308 925442.3125 35
101.0022 228819.8 8
101.0135 164859.8 6
101.0386 428314.4 16
102.0338 472946.8 18
102.0464 714203.9 27
102.9404 730464.6 28
103.0291 1466448 56
103.0417 205334.6 7
104.0368 268967.9 10
104.0494 264356 10
105.0447 605094.2 23
105.9513 376835.6 14
106.9824 192994.5 7
107.9902 1588761.9 61
108.984 491511.4 19
108.9981 828750.3 32
109.9792 213128 8
110.9997 56292.2 2
111.0229 314188.4063 12
111.9948 1540017.1 59
112.0183 324440.4375 12
112.0308 260249.4844 10
113.0026 201725.4 7
113.0385 2948500.8 114
113.9742 206116.3 7
114.0339 610624.3 23
114.0465 73815.8 2
115.0415 80617.1 3
115.0543 944637.4 36
116.037 88759.4 3
116.956 255532.2 9
117.0446 114198.8 4
118.0054 218195.1 8
118.0414 57742 2
118.0525 451635 17
119.0492 279732.6 10
119.9903 1264491.6 49
120.9981 1136933.6 44
121.0396 195686.7 7
122.0151 936465.8 36
122.9996 231257.3 8
123.0104 489008.3 18
123.0229 1831398.1 71
123.9949 108721.1 4
124.0182 1483768.4 57
124.0308 2173222.5 84
125.0386 6198164.5 240
126.0464 16788918 650
127.0057 2151601 83
127.0417 853013.2 33
127.99 50700.5 1
128.0495 73502.8 2
128.956 1425511.8 55
129.0101 102925.2 3
129.0446 924784.4 35
129.9512 78053.2 3
130.0053 251131.3 9
130.04 351556.7 13
131.9848 69452.9 2
132.9841 112972.3 4
135.0007 275489.1 10
136.0075 869709.2 33
136.0266 63619.3 2
137.0385 543701.4 21
138.0105 75605 2
138.0338 1154499.5 44
139.0057 1230576.8 47
139.0416 506508.9 19
140.0495 2532761.2 98
143.0492 1352609 52
143.9668 314526 12
145.016 46911.4 1
147.0003 632418.8125 24
148.009 4186527.8 162
149.0152 64028.6 2
150.0337 340226.3 13
150.0464 200971.3 7
151.0417 7421775.5 287
152.0495 1722489.5 66
153.0333 58870.1 2
153.0447 1075160.4 41
153.0572 866579.3 33
154.0399 290184.8 11
155.9667 94300.6 3
156.0024 67297.1 2
157.0523 647080.3 25
158.9997 195549.6 7
160.0074 3759803 145
161.0025 260985.6 10
161.0154 104441.1 4
162.0339 226024 8
163.0056 71770.9 2
163.0326 58511.2 2
164.0496 71523.5 2
165.0446 116195.2 4
166.0524 82393 3
167.0365 103404.2 4
168.0446 425972.2 16
169.052 54242.3 2
169.9683 90974.2 3
170.06 1557970 60
170.9778 545596.6 21
170.9996 196007.6 7
174.0106 894111.4 34
176.0021 61576.1 2
176.0364 52874.9 2
177.0446 56026.3 2
178.0401 58128.4 2
178.0524 371428.5 14
179.0603 500016.9 19
180.0445 342266.1 13
180.0554 220222.1 8
183.0135 595222.2 23
186.0111 58385.7 2
187.0184 68123.3 2
189.0214 193903.8 7
195.0548 88759.5 3
204.0203 68376.9 2
214.0054 287614.9 11
//
