ACCESSION: MSBNK-Athens_Univ-AU286005
RECORD_TITLE: Thiabendazole; LC-ESI-QTOF; MS2; CE: 50 eV; R=35000; [M+H]+
DATE: 2019.05.31
AUTHORS: Nikiforos Alygizakis, Katerina Galani, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2019 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 2860
CH$NAME: Thiabendazole
CH$NAME: 4-(1H-benzimidazol-2-yl)-1,3-thiazole
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C10H7N3S
CH$EXACT_MASS: 201.0360682
CH$SMILES: N1C2=CC=CC=C2N=C1C1=CSC=N1
CH$IUPAC: InChI=1S/C10H7N3S/c1-2-4-8-7(3-1)12-10(13-8)9-5-14-6-11-9/h1-6H,(H,12,13)
CH$LINK: CAS
945-65-3
CH$LINK: CHEBI
45979
CH$LINK: KEGG
C07131
CH$LINK: PUBCHEM
CID:5430
CH$LINK: INCHIKEY
WJCNZQLZVWNLKY-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
5237
CH$LINK: COMPTOX
DTXSID0021337
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$MASS_SPECTROMETRY: COLLISION_ENERGY 50 eV
AC$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 6.078 min
AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 0.01% formic acid and 5mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.01% formic acid and 5mM ammonium formate
MS$FOCUSED_ION: BASE_PEAK 202.043
MS$FOCUSED_ION: PRECURSOR_M/Z 202.0433
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank 2.10.1
PK$SPLASH: splash10-001i-0900000000-5f299b967eb86db16ffe
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
118.0517 C7H6N2+ 1 118.0525 -7.5
129.0437 C8H5N2+ 1 129.0447 -7.68
130.0512 C8H6N2+ 1 130.0525 -10.16
131.0597 C8H7N2+ 1 131.0604 -5.12
132.0626 C7[13]CH7N2+ 1 132.0643 -12.38
134.0048 C7H4NS+ 2 134.0059 -8.07
135.0084 C6[13]CH4NS+ 1 135.0098 -10.6
142.0513 C9H6N2+ 1 142.0525 -8.99
143.0593 C9H7N2+ 1 143.0604 -7.37
144.0622 C8[13]CH7N2+ 1 144.0643 -14.68
148.021 C8H6NS+ 1 148.0215 -3.39
156.0545 C9H6N3+ 1 156.0556 -7.47
157.0622 C9H7N3+ 1 157.0634 -8.08
158.0694 C9H8N3+ 1 158.0713 -12.06
168.0543 C10H6N3+ 1 168.0556 -7.67
170.0698 C10H8N3+ 1 170.0713 -8.61
174.0234 C9H6N2S+ 1 174.0246 -6.83
175.0314 C9H7N2S+ 1 175.0324 -5.81
176.0339 C8[13]CH7N2S+ 1 176.0363 -13.87
177.0278 C9H7N2[34]S+ 1 177.0288 -5.74
202.0421 C10H8N3S+ 1 202.0433 -6.28
203.0451 C9[13]CH8N3S+ 1 203.0472 -10.45
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
118.0517 8316 27
129.0437 5096 17
130.0512 1636 5
131.0597 298924 999
132.0626 28368 94
134.0048 17584 58
135.0084 1928 6
142.0513 11212 37
143.0593 53248 177
144.0622 5132 17
148.021 1520 5
156.0545 4052 13
157.0622 6916 23
158.0694 4300 14
168.0543 4796 16
170.0698 6084 20
174.0234 7108 23
175.0314 123708 413
176.0339 13980 46
177.0278 5832 19
202.0421 12140 40
203.0451 2072 6
//
