ACCESSION: MSBNK-BAFG-CSL23111016669
RECORD_TITLE: 2-(Thiocyanomethylthio)benzothiazole; LC-ESI-QTOF; MS2; 150 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$MASS_SPECTROMETRY: COLLISION_ENERGY 150
AC$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$SPLASH: splash10-0gb9-9000000000-4e45e646b076c61268fd
PK$NUM_PEAK: 35
PK$PEAK: m/z int. rel.int.
  31.9718 0.7 18
  35.9997 1.3 34
  37.0073 6.6 176
  38.0157 4 106
  39.0231 7.7 205
  43.9716 3.2 85
  44.9796 14.2 379
  45.9743 2.2 58
  45.9869 0.6 16
  49.0073 5.9 157
  50.0155 18.4 491
  51.01 0.5 13
  51.0232 9.1 243
  52.0182 1.5 40
  56.979 0.7 18
  57.9873 1.5 40
  59.9995 1 26
  61.0076 6.8 181
  62.0154 8.6 229
  63.0225 6.9 184
  63.9438 1.3 34
  64.0184 1.6 42
  65.039 0.9 24
  67.9719 7.4 197
  68.9797 37.4 999
  69.9744 0.7 18
  69.9879 0.6 16
  73.0075 1.3 34
  74.0153 4.6 122
  75.0101 1 26
  80.979 2 53
  81.9876 1.4 37
  91.9724 2.2 58
  92.9794 3.6 96
  93.9773 0.4 10
//