ACCESSION: MSBNK-BAFG-CSL2311095259
RECORD_TITLE: Thiabendazole; LC-ESI-QTOF; MS2; 70 V
DATE: 2023.11.09
AUTHORS: Kevin S. Jewell; Björn Ehlig; Arne Wick
LICENSE: dl-de/by-2-0
COPYRIGHT: Copyright 2023 Federal Institute of Hydrology, Koblenz, Germany
COMMENT: CONFIDENCE Reference Standard (Level 1)
COMMENT: Chromatography method: dx.doi.org/10.1016/j.chroma.2015.11.014
COMMENT: Acquisition method: 10.1002/rcm.8541
CH$NAME: Thiabendazole
CH$COMPOUND_CLASS: Fungicide; Pharmaceutical
CH$FORMULA: C10H7N3S
CH$EXACT_MASS: 201.0361
CH$SMILES: [nH]1c2ccccc2nc1c3cscn3
CH$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$LINK: CAS 148-79-8
CH$LINK: INCHIKEY WJCNZQLZVWNLKY-UHFFFAOYSA-N
AC$INSTRUMENT: TripleTOF 5600 SCIEX
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 70
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$CHROMATOGRAPHY: COLUMN_NAME Zorbax Eclipse Plus C18 2.1 mm x 150 mm, 3.5 um, Agilent
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 40 °C
AC$CHROMATOGRAPHY: FLOW_GRADIENT 0 min min 98% A, 1 min 98% A, 2 min 80% A, 16.5 min 2% A, 22 min 2% A, 22.1 min 98% A, 27 min 98% A
AC$CHROMATOGRAPHY: FLOW_RATE 0.3 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 5.203 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid
MS$FOCUSED_ION: PRECURSOR_M/Z 202.0433
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: COMMENT Export with Spectra 1.9.12 MsBackendMassbank 1.7.4
MS$DATA_PROCESSING: WHOLE RMassBank 2.3.1
PK$SPLASH: splash10-016r-9400000000-86aa24334fc33a2b2a7d
PK$NUM_PEAK: 28
PK$PEAK: m/z int. rel.int.
  51.0291 2.9 50
  63.0433 0.6 10
  64.0351 1.9 33
  65.0437 57.4 999
  66.0365 0.9 15
  75.0251 1.5 26
  76.0349 0.7 12
  77.0418 29.7 516
  78.0361 0.9 15
  83.9915 0.8 13
  89.04 1.1 19
  90.035 4 69
  91.0423 5.6 97
  92.0513 9.6 167
  102.0338 3.5 60
  103.042 1.4 24
  104.0494 16.3 283
  106.9968 0.9 15
  115.0428 1.2 20
  116.0494 0.8 13
  118.0526 3.1 53
  129.0434 0.8 13
  131.0609 17.9 311
  134.0053 1.4 24
  142.0517 1.6 27
  143.0609 4 69
  156.0563 0.9 15
  175.0317 1.6 27
//
