ACCESSION: MSBNK-Athens_Univ-AU106702
RECORD_TITLE: Triclabendazole; LC-ESI-QTOF; MS2; CE: Ramp 22.8-34.2 eV; R=35000; [M+H]+
DATE: 2015.07.05
AUTHORS: Nikiforos Alygizakis, Anna Bletsou, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2015 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 1067
CH$NAME: Triclabendazole
CH$NAME: 6-chloro-5-(2,3-dichlorophenoxy)-2-methylsulfanyl-1H-benzimidazole
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C14H9Cl3N2OS
CH$EXACT_MASS: 357.9501
CH$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$INSTRUMENT: Bruker maXis Impact
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 22.8-34.2 eV
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Acclaim RSLC C18 2.2um, 2.1x100mm, Thermo
AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0-1 min, 61/39 at 3 min, 0.1/99.9 at 14-16 min, 99/1 at 16.1-20 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min at 0-3 min, 400 uL/min at 14 min, 480 uL/min at 16-19 min, 200 uL/min at 19.1-20 min
AC$CHROMATOGRAPHY: RETENTION_TIME 11.9 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.01% formic acid and 5mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B 90:10 water:methanol with 0.01% formic acid and 5mM ammonium formate
MS$FOCUSED_ION: BASE_PEAK 279.1604
MS$FOCUSED_ION: PRECURSOR_M/Z 358.9574
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 1.8.1
PK$SPLASH: splash10-0bt9-0019000000-8d8f52e04ea79bdcc664
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
60.0548 C3H8O+ 1 60.057 -36.07
165.0218 C8H6ClN2+ 4 165.0214 2.53
166.0257 C11H4NO+ 4 166.0287 -18.13
167.0171 C5H10ClNOS+ 3 167.0166 3.15
196.9941 C8H6ClN2S+ 4 196.9935 3.18
198.0019 C8H7ClN2S+ 5 198.0013 3.14
198.9734 C7H4ClN2OS+ 5 198.9727 3.48
199.0055 C14HNO+ 6 199.0053 1.08
199.999 C13N2O+ 7 200.0005 -7.47
229.993 C14H2N2S+ 3 229.9933 -1.44
242.0245 C13H7ClN2O+ 1 242.0241 1.4
250.9921 C9H10Cl3N2+ 3 250.9904 6.54
252.9887 C11H7Cl2N2O+ 2 252.993 -17.09
272.9894 C13H6ClN2OS+ 3 272.9884 3.63
273.9982 C13H7ClN2OS+ 3 273.9962 7.25
274.9998 C13H8ClN2OS+ 3 275.004 -15.59
275.995 C14H8Cl2NO+ 3 275.9977 -9.77
276.9953 C13H7Cl2N2O+ 2 276.993 8.43
278.9914 C10H10Cl3N2O+ 1 278.9853 21.64
291.0146 C14H9Cl2N2O+ 1 291.0086 20.53
308.9659 C13H7Cl2N2OS+ 4 308.9651 2.67
309.9694 C13H8Cl2N2OS+ 2 309.9729 -11.39
310.9647 C14H8Cl3NO+ 3 310.9666 -6.23
311.9657 C13H7Cl3N2O+ 2 311.9618 12.41
313.9594 C14H9Cl3S+ 1 313.9485 34.7
343.9359 C13H7Cl3N2OS+ 2 343.9339 5.85
344.9389 C13H8Cl3N2OS+ 1 344.9417 -8.3
345.9328 C12H7Cl3N3OS+ 6 345.937 -12.12
346.9361 C13H8Cl3NO2S+ 6 346.9336 7.11
347.9324 C12H7Cl3N2O2S+ 6 347.9288 10.19
358.9596 C14H10Cl3N2OS+ 1 358.9574 6.15
359.9635 C13H9Cl3N3OS+ 1 359.9526 30.16
360.9568 C13H10Cl3N3OS+ 3 360.9605 -10.27
361.9607 C12H9Cl3N4OS+ 1 361.9557 13.88
362.9529 C13H10Cl3N2O2S+ 4 362.9523 1.66
PK$NUM_PEAK: 35
PK$PEAK: m/z int. rel.int.
60.0548 3008 23
165.0218 5656 44
166.0257 632 5
167.0171 1360 10
196.9941 1736 13
198.0019 8584 68
198.9734 2040 16
199.0055 1232 9
199.999 2372 18
229.993 2180 17
242.0245 1596 12
250.9921 1516 12
252.9887 1136 9
272.9894 1168 9
273.9982 23928 189
274.9998 3368 26
275.995 5052 40
276.9953 4552 36
278.9914 2588 20
291.0146 712 5
308.9659 4608 36
309.9694 776 6
310.9647 2092 16
311.9657 2360 18
313.9594 1748 13
343.9359 70668 560
344.9389 7824 62
345.9328 61472 487
346.9361 5684 45
347.9324 1684 13
358.9596 125964 999
359.9635 19716 156
360.9568 111236 882
361.9607 10556 83
362.9529 3340 26
//
