ACCESSION: MSBNK-BAFG-CSL23111014929
RECORD_TITLE: N-Cyclohexyl-1,3-benzothiazol-2-amine; 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$NAME: N-Cyclohexyl-1,3-benzothiazol-2-amine
CH$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$MASS_SPECTROMETRY: COLLISION_ENERGY 60
AC$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 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$SPLASH: splash10-0a4i-6900000000-f2abd9c29c9da5406b4d
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
  39.0226 48.9 64
  41.0381 25.4 33
  53.0378 17.9 23
  55.0538 288.5 380
  65.038 272.1 358
  68.9782 21.1 27
  77.0374 11.1 14
  80.0487 197.7 260
  90.0321 8.8 11
  91.0406 17.8 23
  92.0486 99.4 130
  97.0091 15.8 20
  108.0012 11 14
  109.01 758.2 999
  118.0513 84.3 111
  124.0207 273.1 359
  151.0315 251.5 331
//