ACCESSION: MSBNK-Eawag-EQ321105
RECORD_TITLE: Triclabendazole; LC-ESI-QFT; MS2; CE: 75; 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 75 (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-0590000000-51b2132cbb0d623d35c7
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
92.0369 C5H4N2+ 1 92.0369 -0.21
118.0524 C7H6N2+ 1 118.0525 -1.27
123.9948 C6H3ClN+ 2 123.9949 -0.67
127.0057 C5H4ClN2+ 2 127.0058 -0.41
128.956 C5H2ClS+ 1 128.956 0.12
130.0526 C8H6N2+ 1 130.0525 0.16
135.0012 C6H3N2S+ 1 135.0011 0.63
138.0104 C7H5ClN+ 2 138.0105 -0.53
139.0057 C6H4ClN2+ 2 139.0058 -0.38
143.0006 C5H4ClN2O+ 1 143.0007 -0.68
143.9669 C5H3ClNS+ 2 143.9669 0.04
147.0009 C7H3N2S+ 1 147.0011 -1.47
148.0089 C7H4N2S+ 1 148.009 -0.41
152.0136 C7H5ClN2+ 2 152.0136 0.22
153.0214 C7H6ClN2+ 2 153.0214 0.05
155.9668 C6H3ClNS+ 2 155.9669 -0.73
157.0508 C8H5N4+ 1 157.0509 -0.53
163.0324 C8H7N2S+ 1 163.0324 -0.16
165.0214 C8H6ClN2+ 2 165.0214 -0.07
166.0291 C8H7ClN2+ 2 166.0292 -0.89
167.0008 C7H4ClN2O+ 1 167.0007 0.5
170.9777 C9HNOS+ 2 170.9773 2.42
182.9779 C7H4ClN2S+ 2 182.9778 0.2
186.9727 C6H4ClN2OS+ 1 186.9727 -0.31
188.0259 C11H7ClN+ 2 188.0262 -1.19
189.01 C11H6ClO+ 2 189.0102 -0.79
196.9935 C8H6ClN2S+ 2 196.9935 -0.07
198.0013 C8H7ClN2S+ 2 198.0013 0.01
198.9727 C7H4ClN2OS+ 1 198.9727 -0.24
211.0324 C12H7N2S+ 1 211.0324 -0.12
213.0215 C12H6ClN2+ 1 213.0214 0.6
214.0292 C12H7ClN2+ 1 214.0292 0.11
216.0211 C12H7ClNO+ 2 216.0211 0.24
218.991 C11H6ClNS+ 1 218.9904 2.83
221.0712 C14H9N2O+ 1 221.0709 1.09
221.9869 C11H6Cl2N+ 2 221.9872 -1.09
222.9944 C14H4ClO+ 2 222.9945 -0.4
229.0165 C12H6ClN2O+ 1 229.0163 0.97
229.9912 C8H7ClN2O2S+ 2 229.9911 0.1
238.0196 C13H6N2OS+ 2 238.0195 0.44
239.0273 C13H7N2OS+ 1 239.0274 -0.38
241.0162 C13H6ClN2O+ 1 241.0163 -0.53
242.0241 C13H7ClN2O+ 1 242.0241 -0.3
244.9935 C12H6ClN2S+ 1 244.9935 0.11
245.9773 C12H5ClNOS+ 3 245.9775 -0.93
246.0012 C12H7ClN2S+ 1 246.0013 -0.44
248.9973 C12H7Cl2N2+ 1 248.9981 -3.29
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
257.9643 C11H7Cl3N+ 3 257.9639 1.59
272.9884 C13H6ClN2OS+ 2 272.9884 -0.14
273.996 C13H7ClN2OS+ 1 273.9962 -0.63
274.9775 C13H5Cl2N2O+ 1 274.9773 0.64
275.9851 C13H6Cl2N2O+ 1 275.9852 -0.29
276.9928 C13H7Cl2N2O+ 1 276.993 -0.56
280.97 C12H7Cl2N2S+ 2 280.9702 -0.68
291.0091 C14H9Cl2N2O+ 1 291.0086 1.46
307.9571 C13H6Cl2N2OS+ 1 307.9572 -0.36
308.965 C13H7Cl2N2OS+ 1 308.9651 -0.31
343.9338 C13H7Cl3N2OS+ 1 343.9339 -0.46
PK$NUM_PEAK: 62
PK$PEAK: m/z int. rel.int.
92.0369 249207.1 1
118.0524 244830.6 1
123.9948 366045.5 1
127.0057 1977251.2 8
128.956 248584.6 1
130.0526 389441.3 1
135.0012 484887.2 2
138.0104 1878749.1 8
139.0057 3733040.5 16
143.0006 467740.7 2
143.9669 626927.6 2
147.0009 244081.8 1
148.0089 2356085.2 10
152.0136 938655.2 4
153.0214 1609459.5 7
155.9668 2568247.5 11
157.0508 233203.7 1
163.0324 22138924 99
165.0214 23779076 106
166.0291 331455.2 1
167.0008 1256732.4 5
170.9777 66690776 298
182.9779 5932974 26
186.9727 344960.9 1
188.0259 1113336.9 4
189.01 313184.8 1
196.9935 5847459 26
198.0013 7312294 32
198.9727 75262360 337
211.0324 4236154.5 18
213.0215 888270.8 3
214.0292 224510.8 1
216.0211 1631114.8 7
218.991 483078.2 2
221.0712 487398 2
221.9869 800226.2 3
222.9944 760843.7 3
229.0165 382361.9 1
229.9912 2384662 10
238.0196 738344.4 3
239.0273 12273597 55
241.0162 1430551.6 6
242.0241 36448432 163
244.9935 1962097.8 8
245.9773 2373807.2 10
246.0012 2634995.8 11
248.9973 558450.8 2
249.982 1969660 8
250.9899 34703016 155
255.0318 489335.4 2
256.0396 363607 1
257.9643 496746.4 2
272.9884 6895348.5 30
273.996 222870208 999
274.9775 271579.3 1
275.9851 17172848 76
276.9928 5017985.5 22
280.97 6157686 27
291.0091 869564.2 3
307.9571 3969656 17
308.965 6697680.5 30
343.9338 4651968.5 20
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