ACCESSION: MSBNK-BAFG-CSL23111016677
RECORD_TITLE: 2-(Thiocyanomethylthio)benzothiazole; LC-ESI-QTOF; MS2; 80 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$MASS_SPECTROMETRY: COLLISION_ENERGY 80
AC$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$SPLASH: splash10-066r-9200000000-4892ffbbee763e1e6ac8
PK$NUM_PEAK: 57
PK$PEAK: m/z int. rel.int.
  37.0072 1.3 20
  38.0148 1.5 23
  39.0231 10 155
  43.9715 3.4 52
  44.9796 40.2 623
  45.9742 1.4 21
  45.9873 0.8 12
  49.0068 1.9 29
  50.0152 9.4 145
  51.0233 35.3 547
  52.019 0.8 12
  52.0312 1 15
  57.9865 1.1 17
  61.0064 0.7 10
  62.0155 2.1 32
  63.023 11.9 184
  63.9435 2.4 37
  64.0184 2 31
  64.0309 2.1 32
  65.0389 64.4 999
  67.9705 1.6 24
  68.9794 26.5 411
  69.987 4.3 66
  70.9945 1.2 18
  71.9897 3.6 55
  74.0151 1.3 20
  75.0225 2 31
  76.0176 0.7 10
  76.0308 2.6 40
  77.0387 34.2 530
  78.0337 1 15
  78.0463 2.7 41
  81.987 5.3 82
  82.9953 1 15
  84.0031 0.8 12
  89.0387 7.7 119
  90.034 3 46
  91.0411 1.7 26
  92.9792 2.9 44
  94.9953 5.4 83
  96.0025 8.9 138
  101.9464 1.1 17
  102.0332 1.2 18
  103.0416 1.2 18
  104.0489 0.7 10
  105.044 0.9 13
  106.995 1.2 18
  108.0025 11.8 183
  109.0108 42.4 657
  116.048 0.7 10
  121.0104 7 108
  122.0062 2.2 34
  123.0138 3.3 51
  130.0391 0.7 10
  134.0056 0.8 12
  135.0144 2.5 38
  136.0211 5.9 91
//