ACCESSION: MSBNK-Eawag-EQ00388905
RECORD_TITLE: N-Cyclohexyl-2-benzothiazolesulfenamide; LC-ESI-QFT; MS2; CE: 75%; R=15000; [M+H]+
DATE: 2024.06.14
AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com]
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) Eawag 2024
COMMENT: CONFIDENCE standard compound
COMMENT: UCHEM_ID 3889

CH$NAME: N-Cyclohexyl-2-benzothiazolesulfenamide
CH$NAME: N-(1,3-benzothiazol-2-ylsulfanyl)cyclohexanamine
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₃H₁₆N₂S₂
CH$EXACT_MASS: 264.0754905
CH$SMILES: C1CCC(CC1)NSC2=NC3=CC=CC=C3S2
CH$IUPAC: InChI=1S/C13H16N2S2/c1-2-6-10(7-3-1)15-17-13-14-11-8-4-5-9-12(11)16-13/h4-5,8-10,15H,1-3,6-7H2
CH$LINK: CAS 95-33-0
CH$LINK: PUBCHEM CID:7232
CH$LINK: INCHIKEY DEQZTKGFXNUBJL-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 6962

AC$INSTRUMENT: Exploris 240 Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-291
AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 13.202 min

MS$FOCUSED_ION: BASE_PEAK 265.0826
MS$FOCUSED_ION: PRECURSOR_M/Z 265.0828
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1

PK$SPLASH: splash10-066r-7900000000-e38d450eaad705942382
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  53.0386 C4H5+ 1 53.0386 0.38
  55.0542 C4H7+ 1 55.0542 0.32
  56.0495 C3H6N+ 1 56.0495 0.69
  83.0856 C6H11+ 1 83.0855 0.5
  108.0028 C6H4S+ 1 108.0028 -0.01
  122.0058 C6H4NS+ 1 122.0059 -1.16
  165.9779 C7H4NS2+ 1 165.978 -0.24
PK$NUM_PEAK: 7
PK$PEAK: m/z int. rel.int.
  53.0386 1027003.8 10
  55.0542 72271432 760
  56.0495 1467158 15
  83.0856 14377080 151
  108.0028 5684502.5 59
  122.0058 5121759 53
  165.9779 94948584 999
//