ACCESSION: MSBNK-BAFG-CSL23111014925
RECORD_TITLE: N-Cyclohexyl-1,3-benzothiazol-2-amine; LC-ESI-QTOF; MS2; 70 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$NAME: N-Cyclohexyl-1,3-benzothiazol-2-amine
CH$COMPOUND_CLASS:
CH$FORMULA: C₁₃H₁₆N₂S
CH$EXACT_MASS: 232.1034
CH$SMILES: C1CCC(CC1)NC2=NC3=CC=CC=C3S2
CH$IUPAC: InChI=1S/C13H16N2S/c1-2-6-10(7-3-1)14-13-15-11-8-4-5-9-12(11)16-13/h4-5,8-10H,1-3,6-7H2,(H,14,15)
CH$LINK: CAS 28291-75-0
CH$LINK: INCHIKEY UPWPIFMHSFSVLE-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$MASS_SPECTROMETRY: COLLISION_ENERGY 70
AC$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 9.082 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid

MS$FOCUSED_ION: PRECURSOR_M/Z 233.1107
MS$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$SPLASH: splash10-0aor-9500000000-9363cefa40bd2b8fb86a
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
  37.0067 7.1 13
  38.0143 6.3 12
  39.0226 77.6 147
  41.0381 29.4 56
  53.038 28.3 53
  55.0538 205.7 392
  63.022 7.5 14
  65.0381 408.3 778
  68.9785 46.5 88
  77.0375 23.1 44
  80.0488 218.2 416
  90.0325 13.6 25
  91.0407 28.4 54
  92.0485 43.6 83
  97.0093 16.6 31
  108.0017 20.3 38
  109.01 523.9 999
  118.0513 61.3 116
  124.0206 111.9 213
  151.0311 51.6 98
//