ACCESSION: MSBNK-BAFG-CSL23111016679
RECORD_TITLE: 2-(Thiocyanomethylthio)benzothiazole; LC-ESI-QTOF; MS2; 90 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90
AC$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$SPLASH: splash10-0gb9-9100000000-8061c884793133cae971
PK$NUM_PEAK: 55
PK$PEAK: m/z int. rel.int.
  35.9992 0.5 12
  37.0076 2.5 60
  38.0152 1.8 43
  39.0233 13.1 315
  43.9714 2.9 69
  44.9795 29.8 717
  45.9745 1.3 31
  45.9862 0.9 21
  49.0076 2.5 60
  50.0152 13.1 315
  51.0232 29.3 705
  52.0185 0.8 19
  52.0307 1.4 33
  57.9871 2.4 57
  61.0072 1.1 26
  62.0151 3.2 77
  63.0228 13.4 322
  63.943 2.2 52
  64.0179 2.4 57
  64.031 1.7 40
  65.0388 41.5 999
  67.9716 1.8 43
  68.9795 38.1 917
  69.9747 0.4 9
  69.9874 3.8 91
  70.9945 1 24
  71.9902 1.6 38
  74.0146 1.7 40
  75.0228 1.6 38
  76.018 0.7 16
  76.0299 2.4 57
  77.0385 17.1 411
  78.0343 0.6 14
  78.0461 1.7 40
  80.9798 0.8 19
  81.9872 6.1 146
  82.9945 0.7 16
  84.0018 0.5 12
  89.0387 3 72
  90.0342 1.8 43
  91.041 0.6 14
  92.9793 4.2 101
  94.9952 5 120
  96.0031 5.1 122
  101.9477 0.7 16
  102.0341 0.7 16
  105.0447 0.4 9
  106.9949 0.9 21
  108.0026 10.6 255
  109.0106 12.9 310
  121.0108 4.5 108
  122.0058 1.2 28
  123.0129 1 24
  135.0135 1.4 33
  136.0211 1.3 31
//