ACCESSION: MSBNK-BAFG-CSL2311109381
RECORD_TITLE: 2-(Morpholinodithio)benzothiazole; LC-ESI-QTOF; MS2; 60 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$NAME: 2-(Morpholinodithio)benzothiazole
CH$COMPOUND_CLASS: Industrial_process
CH$FORMULA: C₁₁H₁₂N₂OS₃
CH$EXACT_MASS: 284.0112
CH$SMILES: C1COCCN1SSC2=NC3=CC=CC=C3S2
CH$IUPAC: InChI=1S/C11H12N2OS3/c1-2-4-10-9(3-1)12-11(15-10)16-17-13-5-7-14-8-6-13/h1-4H,5-8H2
CH$LINK: CAS 95-32-9
CH$LINK: INCHIKEY QRYFCNPYGUORTK-UHFFFAOYSA-N

AC$INSTRUMENT: TripleTOF 5600 SCIEX
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60
AC$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 13.833 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid

MS$FOCUSED_ION: PRECURSOR_M/Z 285.0185
MS$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$SPLASH: splash10-0670-8900000000-ef9f482641c1329faf43
PK$NUM_PEAK: 26
PK$PEAK: m/z int. rel.int.
  56.0581 1.8 123
  58.0771 0.4 27
  59.0067 0.5 34
  59.9992 14.6 999
  74.0116 0.6 41
  74.0677 0.5 34
  86.0631 2.2 150
  88.0259 6.6 451
  89.008 0.9 61
  90.0404 3.2 218
  91.0438 0.6 41
  96.0053 0.5 34
  102.0345 0.5 34
  108.0043 1.4 95
  109.0119 1.6 109
  118.0329 10.7 732
  122.0051 0.8 54
  123.0133 0.9 61
  124.0234 1.2 82
  134.0069 0.8 54
  135.0134 2.6 177
  136.0205 0.5 34
  139.974 1.4 95
  165.9777 2.7 184
  166.9842 5.6 383
  167.9938 2.9 198
//