ACCESSION: MSBNK-BAFG-CSL23111016670
RECORD_TITLE: 2-(Thiocyanomethylthio)benzothiazole; LC-ESI-QTOF; MS2; 140 V
DATE: 2023.11.10
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$NAME: 2-(Thiocyanomethylthio)benzothiazole
CH$COMPOUND_CLASS: Antimicrobial; Fungicide
CH$FORMULA: C₉H₆N₂S₃
CH$EXACT_MASS: 237.9693
CH$SMILES: C1=CC=C2C(=C1)N=C(S2)SCSC#N
CH$IUPAC: InChI=1S/C9H6N2S3/c10-5-12-6-13-9-11-7-3-1-2-4-8(7)14-9/h1-4H,6H2
CH$LINK: CAS 21564-17-0
CH$LINK: INCHIKEY TUBQDCKAWGHZPF-UHFFFAOYSA-N

AC$INSTRUMENT: TripleTOF 6600 SCIEX
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 140
AC$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 12.417 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid

MS$FOCUSED_ION: PRECURSOR_M/Z 238.9766
MS$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$SPLASH: splash10-0gb9-9000000000-026b8259e07df0be3ee7
PK$NUM_PEAK: 37
PK$PEAK: m/z int. rel.int.
  31.9716 0.5 12
  35.9994 1.3 31
  37.0074 5.9 142
  38.0154 3.7 89
  39.0234 9.3 224
  43.9713 3.3 79
  44.9796 15.1 365
  45.9747 1.3 31
  45.9872 0.7 16
  49.0073 6.2 149
  50.0156 19 459
  51.0233 10.8 261
  52.0187 0.9 21
  56.9791 0.6 14
  57.9872 1.7 41
  60 0.8 19
  61.0072 5 120
  62.0153 8 193
  63.0232 7.5 181
  63.9432 1.1 26
  64.0185 1.9 45
  65.0388 1.5 36
  67.9718 6.7 162
  68.9797 41.3 999
  69.9744 1.1 26
  69.9865 1 24
  73.0073 1.1 26
  74.0153 3.4 82
  75.0109 0.7 16
  75.0216 0.7 16
  76.0183 0.9 21
  77.0378 0.5 12
  80.9792 1.9 45
  81.9874 2.7 65
  91.9722 1.6 38
  92.9794 3.8 91
  94.9944 1.2 29
//