ACCESSION: MSBNK-BAFG-CSL23111016681
RECORD_TITLE: 2-(Thiocyanomethylthio)benzothiazole; LC-ESI-QTOF; MS2; 100 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$MASS_SPECTROMETRY: COLLISION_ENERGY 100
AC$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$SPLASH: splash10-0gb9-9000000000-ccfd194f0cdae9a21e20
PK$NUM_PEAK: 51
PK$PEAK: m/z int. rel.int.
  35.9995 0.7 17
  37.0075 2.6 64
  38.0152 2.6 64
  39.0232 12.8 315
  43.9715 2.9 71
  44.9795 23.7 584
  45.9749 0.9 22
  45.987 1 24
  49.0072 3.1 76
  50.0153 15.2 374
  51.0232 25.1 619
  52.0181 1.1 27
  52.031 1.4 34
  57.987 2.4 59
  61.0072 1.8 44
  62.0153 4.5 111
  63.023 12.3 303
  63.9438 1.5 37
  64.0182 3.1 76
  64.0301 1.1 27
  65.0387 23.4 577
  67.9727 2.5 61
  68.9797 40.5 999
  69.974 0.6 14
  69.987 3.2 78
  70.9949 0.6 14
  71.99 1.2 29
  74.0156 1.9 46
  75.0108 0.7 17
  75.0232 1.4 34
  76.0187 1.5 37
  76.0312 0.8 19
  77.0387 9.8 241
  78.0342 0.7 17
  78.045 0.7 17
  80.9792 1.5 37
  81.9867 6 148
  82.9946 0.5 12
  89.0388 1.5 37
  90.0341 1.3 32
  91.0415 0.7 17
  92.9798 3.5 86
  94.9948 4 98
  96.0029 2 49
  101.9465 0.6 14
  106.9937 0.9 22
  108.0026 5 123
  109.0106 3.4 83
  121.0117 1.8 44
  122.0065 1.1 27
  136.0234 0.4 9
//