ACCESSION: MSBNK-Eawag-EQ321103
RECORD_TITLE: Triclabendazole; LC-ESI-QFT; MS2; CE: 45; 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 45 (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: splash10-0006-0129000000-99f89b706bfbaa778d24
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
163.0323 C8H7N2S+ 1 163.0324 -0.95
165.0214 C8H6ClN2+ 2 165.0214 -0.2
167.0008 C7H4ClN2O+ 1 167.0007 0.5
196.9934 C8H6ClN2S+ 2 196.9935 -0.32
198.0013 C8H7ClN2S+ 2 198.0013 -0.19
198.9725 C7H4ClN2OS+ 2 198.9727 -1.15
213.9961 C8H7ClN2OS+ 1 213.9962 -0.34
229.9911 C8H7ClN2O2S+ 2 229.9911 -0.29
242.0238 C13H7ClN2O+ 1 242.0241 -1.5
250.9899 C12H7Cl2NO+ 2 250.9899 -0.16
272.9881 C13H6ClN2OS+ 2 272.9884 -1.05
273.9961 C13H7ClN2OS+ 1 273.9962 -0.41
275.9848 C13H6Cl2N2O+ 1 275.9852 -1.41
276.9929 C13H7Cl2N2O+ 1 276.993 -0.45
280.97 C12H7Cl2N2S+ 2 280.9702 -0.57
289.0188 C14H10ClN2OS+ 1 289.0197 -2.97
291.0085 C14H9Cl2N2O+ 1 291.0086 -0.53
307.957 C13H6Cl2N2OS+ 1 307.9572 -0.75
308.9649 C13H7Cl2N2OS+ 1 308.9651 -0.41
311.9617 C13H7Cl3N2O+ 1 311.9618 -0.63
323.9875 C14H10Cl2N2OS+ 1 323.9885 -3.15
343.9338 C13H7Cl3N2OS+ 1 343.9339 -0.29
358.9573 C14H10Cl3N2OS+ 1 358.9574 -0.29
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
163.0323 689489.6 2
165.0214 19187750 69
167.0008 283506.3 1
196.9934 4060424 14
198.0013 29981236 108
198.9725 4223880 15
213.9961 875921.8 3
229.9911 2670099.8 9
242.0238 3677245.5 13
250.9899 5160735.5 18
272.9881 3383396.5 12
273.9961 76596096 277
275.9848 1144477.9 4
276.9929 18580804 67
280.97 1065607.8 3
289.0188 639924.4 2
291.0085 1708125 6
307.957 3381291.2 12
308.9649 17747480 64
311.9617 7685584.5 27
323.9875 581827.7 2
343.9338 275790112 999
358.9573 116777328 423
//
