ACCESSION: MSBNK-BAFG-CSL23111016674
RECORD_TITLE: 2-(Thiocyanomethylthio)benzothiazole; LC-ESI-QTOF; MS2; 70 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$MASS_SPECTROMETRY: COLLISION_ENERGY 70
AC$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 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$SPLASH: splash10-0ar0-9500000000-76850b0b57204b9be763
PK$NUM_PEAK: 44
PK$PEAK: m/z int. rel.int.
  39.0234 5.3 56
  43.9716 2.6 27
  44.9796 50.1 531
  45.975 1.6 16
  49.007 1.3 13
  50.0153 5.8 61
  51.0233 23.1 244
  57.9868 1.2 12
  62.0157 1 10
  63.0232 9.2 97
  63.9431 2.2 23
  64.0304 3.2 33
  65.039 70 742
  68.9796 17.4 184
  69.9868 2.5 26
  71.9902 3.9 41
  75.0228 1.7 18
  76.0312 3.1 32
  77.0389 55.4 587
  78.0466 4.9 51
  81.9874 2.6 27
  82.9949 1.5 15
  89.0386 14.6 154
  90.0338 3.4 36
  91.0418 4.3 45
  94.9947 2.9 30
  96.0028 11.2 118
  102.0332 1.6 16
  103.0427 2.3 24
  104.0493 1.2 12
  105.045 1.7 18
  108.0024 12.2 129
  109.011 94.2 999
  116.0504 2.1 22
  121.0111 11.9 126
  122.0054 3.3 34
  123.0137 8.2 86
  134.0059 1.2 12
  135.0135 6.7 71
  136.0219 27.4 290
  139.9756 1.6 16
  146.0058 1 10
  148.0216 1.5 15
  166.9856 2.5 26
//