ACCESSION: MSBNK-Eawag-EQ321104
RECORD_TITLE: Triclabendazole; LC-ESI-QFT; MS2; CE: 60; 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 60 (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-0393000000-56e5e0ba815538352227
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
139.0055 C6H4ClN2+ 2 139.0058 -1.74
152.0137 C7H5ClN2+ 2 152.0136 0.54
153.0215 C7H6ClN2+ 2 153.0214 0.64
155.9668 C6H3ClNS+ 2 155.9669 -0.54
163.0324 C8H7N2S+ 1 163.0324 -0.16
165.0214 C8H6ClN2+ 2 165.0214 -0.01
166.0291 C8H7ClN2+ 2 166.0292 -0.71
167.0009 C7H4ClN2O+ 1 167.0007 1.46
170.9777 C9HNOS+ 2 170.9773 2.19
182.9778 C7H4ClN2S+ 2 182.9778 -0.13
186.9725 C6H4ClN2OS+ 2 186.9727 -1.06
196.9934 C8H6ClN2S+ 2 196.9935 -0.17
198.0013 C8H7ClN2S+ 2 198.0013 -0.04
198.9727 C7H4ClN2OS+ 1 198.9727 -0.09
213.9957 C8H7ClN2OS+ 2 213.9962 -2.26
222.9947 C14H4ClO+ 2 222.9945 0.9
229.9912 C8H7ClN2O2S+ 2 229.9911 0.14
239.027 C13H7N2OS+ 1 239.0274 -1.47
242.024 C13H7ClN2O+ 1 242.0241 -0.42
244.9933 C12H6ClN2S+ 1 244.9935 -0.67
245.9772 C12H5ClNOS+ 3 245.9775 -0.97
246.0019 C12H7ClN2S+ 1 246.0013 2.53
248.9974 C12H7Cl2N2+ 1 248.9981 -2.69
249.9821 C12H6Cl2NO+ 2 249.9821 -0.14
250.9899 C12H7Cl2NO+ 2 250.9899 -0.04
255.0317 C14H8ClN2O+ 1 255.032 -1.2
256.0396 C14H9ClN2O+ 1 256.0398 -0.95
257.9645 C11H7Cl3N+ 3 257.9639 2.52
272.9883 C13H6ClN2OS+ 2 272.9884 -0.25
273.9961 C13H7ClN2OS+ 1 273.9962 -0.52
275.9851 C13H6Cl2N2O+ 1 275.9852 -0.4
276.9929 C13H7Cl2N2O+ 1 276.993 -0.45
280.97 C12H7Cl2N2S+ 2 280.9702 -0.57
291.0086 C14H9Cl2N2O+ 1 291.0086 -0.22
307.9572 C13H6Cl2N2OS+ 1 307.9572 -0.26
308.965 C13H7Cl2N2OS+ 1 308.9651 -0.18
311.9612 C13H7Cl3N2O+ 1 311.9618 -2.17
343.9339 C13H7Cl3N2OS+ 1 343.9339 0.06
358.9573 C14H10Cl3N2OS+ 1 358.9574 -0.2
PK$NUM_PEAK: 39
PK$PEAK: m/z int. rel.int.
139.0055 465004.7 1
152.0137 443521.1 1
153.0215 467248.4 1
155.9668 329046 1
163.0324 9598465 36
165.0214 30233702 114
166.0291 275751 1
167.0009 762919.2 2
170.9777 7227132 27
182.9778 2894869.5 10
186.9725 276598.5 1
196.9934 6517594.5 24
198.0013 18615982 70
198.9727 49833520 187
213.9957 1005634.3 3
222.9947 314086.2 1
229.9912 4223194 15
239.027 685576.6 2
242.024 16397350 61
244.9933 696449.2 2
245.9772 335587.3 1
246.0019 922390.2 3
248.9974 546888.3 2
249.9821 1382226.4 5
250.9899 31263394 117
255.0317 319807.2 1
256.0396 357333.6 1
257.9645 515638.4 1
272.9883 10321723 38
273.9961 264905120 999
275.9851 9549634 36
276.9929 17716542 66
280.97 6941729.5 26
291.0086 2771136.2 10
307.9572 8256801 31
308.965 32954898 124
311.9612 730919.5 2
343.9339 86904200 327
358.9573 4144395 15
//
