ACCESSION: MSBNK-Eawag-EQ321106
RECORD_TITLE: Triclabendazole; LC-ESI-QFT; MS2; CE: 90; 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 90 (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: splash10-00di-0980000000-0003c9f1f8098a4b4b9e
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
61.9791 CHClN+ 1 61.9792 -1.18
64.0181 C4H2N+ 1 64.0182 -1.49
72.9838 C3H2Cl+ 1 72.984 -2.8
76.018 C5H2N+ 1 76.0182 -2.18
78.0337 C5H4N+ 1 78.0338 -1.61
78.9403 CClS+ 1 78.9404 -1.33
82.0286 C4H4NO+ 1 82.0287 -1.46
90.0105 C3H5ClN+ 2 90.0105 -0.59
90.0337 C6H4N+ 1 90.0338 -0.95
91.029 C5H3N2+ 1 91.0291 -0.27
92.0369 C5H4N2+ 1 92.0369 -0.43
96.9838 C5H2Cl+ 1 96.984 -1.8
99.9949 C4H3ClN+ 1 99.9949 0.57
103.0291 C6H3N2+ 1 103.0291 0.05
107.9902 C5H2NS+ 1 107.9902 -0.25
108.9981 C5H3NS+ 1 108.9981 0.08
111.9949 C5H3ClN+ 2 111.9949 0.51
113.0025 C5H4ClN+ 2 113.0027 -1.58
117.0446 C7H5N2+ 1 117.0447 -1.06
118.0525 C7H6N2+ 1 118.0525 -0.25
119.9903 C6H2NS+ 1 119.9902 0.53
120.998 C6H3NS+ 1 120.9981 -0.59
121.0395 C6H5N2O+ 1 121.0396 -1.15
123.9948 C6H3ClN+ 2 123.9949 -0.75
125.0027 C6H4ClN+ 2 125.0027 0.49
127.0057 C5H4ClN2+ 2 127.0058 -0.25
128.956 C5H2ClS+ 1 128.956 -0.58
129.0099 C6H6ClO+ 1 129.0102 -1.77
129.0447 C8H5N2+ 1 129.0447 -0.27
130.0055 C5H5ClNO+ 2 130.0054 0.32
130.04 C7H4N3+ 1 130.04 0.05
130.0526 C8H6N2+ 1 130.0525 0.46
135.0011 C6H3N2S+ 1 135.0011 -0.19
136.009 C6H4N2S+ 1 136.009 -0.08
136.0217 C7H6NS+ 1 136.0215 0.91
138.0105 C7H5ClN+ 2 138.0105 -0.1
139.0057 C6H4ClN2+ 2 139.0058 -0.16
139.9896 C6H3ClNO+ 2 139.9898 -1.41
142.0054 C6H5ClNO+ 2 142.0054 -0.27
143.0007 C5H4ClN2O+ 1 143.0007 0.51
143.9669 C5H3ClNS+ 2 143.9669 0.04
147.0011 C7H3N2S+ 1 147.0011 -0.51
147.0551 C8H7N2O+ 1 147.0553 -1.22
148.0089 C7H4N2S+ 1 148.009 -0.21
151.0416 C11H5N+ 1 151.0417 -0.47
152.0136 C7H5ClN2+ 2 152.0136 0.35
153.0117 C6H5N2OS+ 1 153.0117 -0.13
153.0214 C7H6ClN2+ 2 153.0214 -0.34
153.0574 C11H7N+ 1 153.0573 0.32
155.0007 C6H4ClN2O+ 1 155.0007 0.08
155.9668 C6H3ClNS+ 2 155.9669 -0.48
157.0508 C8H5N4+ 1 157.0509 -0.53
160.0073 C10H5Cl+ 1 160.0074 -0.87
163.0324 C8H7N2S+ 1 163.0324 -0.1
164.0037 C7H4N2OS+ 1 164.0039 -0.95
165.0214 C8H6ClN2+ 2 165.0214 -0.01
166.0291 C8H7ClN2+ 2 166.0292 -0.53
167.0009 C7H4ClN2O+ 1 167.0007 1.1
170.0598 C11H8NO+ 1 170.06 -1.3
170.9777 C9HNOS+ 2 170.9773 2.42
174.0104 C10H5ClN+ 2 174.0105 -0.71
178.0524 C12H6N2+ 1 178.0525 -1.06
179.0605 C12H7N2+ 1 179.0604 0.42
180.0442 C12H6NO+ 2 180.0444 -1.06
181.0517 C12H7NO+ 1 181.0522 -2.63
182.9778 C7H4ClN2S+ 2 182.9778 0.04
183.0136 C11H5NS+ 1 183.0137 -0.5
184.0217 C11H6NS+ 1 184.0215 1
186.0102 C11H5ClN+ 2 186.0105 -1.42
186.973 C6H4ClN2OS+ 1 186.9727 1.3
187.0182 C11H6ClN+ 2 187.0183 -0.9
188.0261 C11H7ClN+ 2 188.0262 -0.23
189.0101 C11H6ClO+ 2 189.0102 -0.15
195.0551 C12H7N2O+ 1 195.0553 -0.82
195.9838 C10H6Cl2+ 1 195.9841 -1.57
196.9935 C8H6ClN2S+ 2 196.9935 0.24
198.0013 C8H7ClN2S+ 2 198.0013 0.16
198.9727 C7H4ClN2OS+ 1 198.9727 0.01
202.0294 C11H7ClN2+ 2 202.0292 1
203.0129 C11H6ClNO+ 2 203.0132 -1.64
204.0209 C11H7ClNO+ 2 204.0211 -0.58
207.0551 C13H7N2O+ 1 207.0553 -0.96
210.0245 C12H6N2S+ 1 210.0246 -0.53
211.0324 C12H7N2S+ 1 211.0324 -0.03
212.0164 C12H6NOS+ 3 212.0165 -0.19
213.0213 C12H6ClN2+ 1 213.0214 -0.57
214.0055 C12H5ClNO+ 2 214.0054 0.62
214.0292 C12H7ClN2+ 1 214.0292 0.11
215.0133 C12H6ClNO+ 2 215.0132 0.08
216.0211 C12H7ClNO+ 2 216.0211 0.33
218.9906 C11H6ClNS+ 2 218.9904 0.73
219.9743 C11H5ClOS+ 2 219.9744 -0.39
220.9814 C11H6ClOS+ 2 220.9822 -3.67
220.9916 C12H7Cl2+ 1 220.9919 -1.68
221.071 C14H9N2O+ 1 221.0709 0.41
221.9871 C11H6Cl2N+ 2 221.9872 -0.36
222.9713 C11H5Cl2O+ 2 222.9712 0.37
222.9938 C14H4ClO+ 1 222.9945 -3.04
223.979 C11H6Cl2O+ 2 223.979 -0.01
228.0445 C13H9ClN2+ 1 228.0449 -1.44
229.0168 C12H6ClN2O+ 1 229.0163 2.24
229.9908 C8H7ClN2O2S+ 2 229.9911 -1.51
238.0194 C13H6N2OS+ 2 238.0195 -0.53
239.0273 C13H7N2OS+ 1 239.0274 -0.08
241.0163 C13H6ClN2O+ 1 241.0163 -0.28
242.0241 C13H7ClN2O+ 1 242.0241 -0.26
244.9935 C12H6ClN2S+ 1 244.9935 0.03
245.9775 C12H5ClNOS+ 3 245.9775 -0.12
246.0011 C12H7ClN2S+ 1 246.0013 -0.81
247.9658 C12H4Cl2NO+ 2 247.9664 -2.44
248.9739 C12H5Cl2NO+ 2 248.9743 -1.45
248.9977 C12H7Cl2N2+ 1 248.9981 -1.41
249.982 C12H6Cl2NO+ 2 249.9821 -0.42
250.9899 C12H7Cl2NO+ 2 250.9899 -0.16
255.0318 C14H8ClN2O+ 1 255.032 -0.77
256.0396 C14H9ClN2O+ 1 256.0398 -0.83
272.9884 C13H6ClN2OS+ 2 272.9884 -0.14
273.9961 C13H7ClN2OS+ 1 273.9962 -0.3
274.9775 C13H5Cl2N2O+ 1 274.9773 0.53
275.9851 C13H6Cl2N2O+ 1 275.9852 -0.07
276.9931 C13H7Cl2N2O+ 1 276.993 0.45
278.9551 C11H10Cl3S+ 2 278.9563 -4.56
280.97 C12H7Cl2N2S+ 1 280.9702 -0.47
307.9572 C13H6Cl2N2OS+ 1 307.9572 -0.16
308.9643 C13H7Cl2N2OS+ 1 308.9651 -2.48
PK$NUM_PEAK: 125
PK$PEAK: m/z int. rel.int.
61.9791 251732.8 2
64.0181 344107.9 2
72.9838 218946.6 1
76.018 437998.4 3
78.0337 515346.7 4
78.9403 222448.9 1
82.0286 124727.1 1
90.0105 235875.8 1
90.0337 269073.9 2
91.029 563749.8 4
92.0369 466579.6 3
96.9838 372862.9 3
99.9949 632553 5
103.0291 734608 6
107.9902 794696.1 6
108.9981 466584.3 3
111.9949 654733 5
113.0025 220176.8 1
117.0446 472922.6 3
118.0525 292340.6 2
119.9903 335762.5 2
120.998 229730.8 1
121.0395 253202.4 2
123.9948 880446.6 7
125.0027 612817.1 5
127.0057 13824633 115
128.956 1276737.8 10
129.0099 187235.4 1
129.0447 325493.8 2
130.0055 429083.2 3
130.04 424400.1 3
130.0526 640884.2 5
135.0011 2143628.8 17
136.009 531250.1 4
136.0217 122543 1
138.0105 3726939.5 31
139.0057 8629227 72
139.9896 291171.9 2
142.0054 265682.5 2
143.0007 407717.8 3
143.9669 3398583 28
147.0011 347618.4 2
147.0551 225493.7 1
148.0089 8503100 71
151.0416 211737.6 1
152.0136 1105473.6 9
153.0117 189301 1
153.0214 3020756.2 25
153.0574 427585.2 3
155.0007 286182.9 2
155.9668 5858012 48
157.0508 324398 2
160.0073 774544.9 6
163.0324 21993848 183
164.0037 336354.2 2
165.0214 11623085 97
166.0291 259855.8 2
167.0009 892369.3 7
170.0598 313667.9 2
170.9777 119485952 999
174.0104 409415.8 3
178.0524 244085.5 2
179.0605 599188.4 5
180.0442 1362414 11
181.0517 126513.2 1
182.9778 4103739.5 34
183.0136 357303.7 2
184.0217 203621.1 1
186.0102 290693.9 2
186.973 133435.5 1
187.0182 1907978.4 15
188.0261 3872656 32
189.0101 3308107.8 27
195.0551 566834.2 4
195.9838 438909.4 3
196.9935 2597635 21
198.0013 1775900 14
198.9727 35045148 293
202.0294 567475.2 4
203.0129 409554.4 3
204.0209 505832.9 4
207.0551 882934.9 7
210.0245 588396.6 4
211.0324 16376101 136
212.0164 2312682.2 19
213.0213 1819452.8 15
214.0055 2988230.8 24
214.0292 274832.1 2
215.0133 2407440.2 20
216.0211 6153440 51
218.9906 1783523.1 14
219.9743 1029174.9 8
220.9814 386408.3 3
220.9916 393403.2 3
221.071 259959.5 2
221.9871 815853.8 6
222.9713 1749117.8 14
222.9938 523505.1 4
223.979 467462.3 3
228.0445 216327.1 1
229.0168 725268.3 6
229.9908 522871.5 4
238.0194 1372611.9 11
239.0273 23975954 200
241.0163 4333003 36
242.0241 56803984 474
244.9935 1974325 16
245.9775 4076898.5 34
246.0011 2021488.9 16
247.9658 257198.6 2
248.9739 469688.4 3
248.9977 659835.8 5
249.982 1209712.1 10
250.9899 22143882 185
255.0318 215402 1
256.0396 122191.8 1
272.9884 3594709.8 30
273.9961 86456160 722
274.9775 212897.6 1
275.9851 12645863 105
276.9931 786456.1 6
278.9551 226758 1
280.97 1920432.2 16
307.9572 892220.1 7
308.9643 206999.3 1
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