ACCESSION: MSBNK-BAFG-CSL23111016671
RECORD_TITLE: 2-(Thiocyanomethylthio)benzothiazole; LC-ESI-QTOF; MS2; 120 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$MASS_SPECTROMETRY: COLLISION_ENERGY 120
AC$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$SPLASH: splash10-0gb9-9000000000-c0cca4aeed72bbff2ff4
PK$NUM_PEAK: 44
PK$PEAK: m/z int. rel.int.
  35.9996 1 23
  37.0076 4.5 103
  38.0155 3.1 71
  39.0233 9.8 225
  43.9715 3 69
  44.9794 17.1 393
  45.9748 2.2 50
  45.9871 0.8 18
  49.0072 3.9 89
  50.0155 17.4 400
  51.0231 16.3 375
  52.0185 1.1 25
  52.0308 0.7 16
  56.9809 0.5 11
  57.9873 1.8 41
  59.9999 0.5 11
  61.0073 3.2 73
  62.0158 8 184
  63.0232 10.1 232
  63.9429 1.6 36
  64.0191 2.1 48
  65.0386 5 115
  67.9715 3.6 82
  68.9795 43.4 999
  69.9765 0.9 20
  69.9865 1.6 36
  71.99 0.7 16
  73.0078 0.6 13
  74.0152 3.8 87
  75.0111 0.6 13
  75.0235 1.2 27
  76.0188 0.7 16
  76.0313 0.5 11
  77.039 2.2 50
  80.9791 1.6 36
  81.9874 4.3 98
  91.9714 0.6 13
  92.9792 3.6 82
  94.9944 2 46
  96.0024 0.5 11
  101.946 0.6 13
  108.0024 1.4 32
  109.01 0.8 18
  121.0097 0.5 11
//