ACCESSION: MSBNK-BAFG-CSL2311095269
RECORD_TITLE: Thiabendazole; LC-ESI-QTOF; MS2; 60 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60
AC$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: splash10-00o0-7900000000-c0e6d4595d68d019aee3
PK$NUM_PEAK: 24
PK$PEAK: m/z int. rel.int.
  51.0306 1.5 18
  65.044 73.2 907
  66.0395 1.5 18
  75.0264 1.1 13
  77.0421 29.4 364
  90.0352 6 74
  91.0423 4.2 52
  92.051 23.8 294
  102.0345 4.4 54
  103.0409 1.4 17
  104.0499 35.9 444
  106.9948 1.6 19
  115.0426 1.3 16
  116.0479 2 24
  118.0523 7.1 88
  129.0438 1.7 21
  131.0606 80.6 999
  134.0057 6 74
  142.051 3.1 38
  143.0598 12.7 157
  156.0553 1 12
  157.0605 0.8 9
  175.032 12.9 159
  202.0404 1 12
//
