ACCESSION: MSBNK-BAFG-CSL23111016682
RECORD_TITLE: 2-(Thiocyanomethylthio)benzothiazole; LC-ESI-QTOF; MS2; 110 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$MASS_SPECTROMETRY: COLLISION_ENERGY 110
AC$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$SPLASH: splash10-0gb9-9000000000-b4120052665b3a9e98d5
PK$NUM_PEAK: 51
PK$PEAK: m/z int. rel.int.
  35.9992 0.4 9
  37.0077 4.7 117
  38.0153 3.6 89
  39.0231 11.3 282
  43.9715 2.8 69
  44.9795 19.5 487
  45.9741 1.1 27
  45.9864 0.8 19
  49.0075 3.3 82
  50.0153 16.6 414
  51.0101 0.4 9
  51.0233 21.7 541
  52.0187 1 24
  52.0313 0.8 19
  56.9788 0.5 12
  57.9871 1.5 37
  61.0069 2.3 57
  62.0151 4.2 104
  63.023 10.9 272
  63.9433 1.3 32
  64.0188 3.1 77
  64.0307 0.7 17
  65.039 11.4 284
  67.9713 2.7 67
  68.9795 40 999
  69.974 0.6 14
  69.9875 2 49
  70.9956 1 24
  71.9902 1 24
  73.0076 0.6 14
  74.0148 2.4 59
  75.0105 0.5 12
  75.0226 1.2 29
  76.0179 0.9 22
  76.0306 0.7 17
  77.0389 4.6 114
  78.034 0.5 12
  78.046 0.6 14
  80.9799 1.6 39
  81.9869 5.9 147
  89.038 0.7 17
  90.0347 0.4 9
  91.9707 0.4 9
  92.9794 4.3 107
  93.9756 0.5 12
  94.9951 2.8 69
  96.002 1 24
  106.9941 0.5 12
  108.0033 2.5 62
  109.0114 1.6 39
  121.0107 0.8 19
//