ACCESSION: MSBNK-CASMI_2016-SM884701
RECORD_TITLE: N-Cyclohexyl-2-benzothiazol-amine; LC-ESI-QFT; MS2; CE: 35 NCE; R=35000; [M+H]+
DATE: 2016.12.12
AUTHORS: Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2016 UFZ/Eawag
PUBLICATION: Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 8847

CH$NAME: N-Cyclohexyl-2-benzothiazol-amine
CH$NAME: N-cyclohexyl-1,3-benzothiazol-2-amine
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₃H₁₆N₂S
CH$EXACT_MASS: 232.10342
CH$SMILES: C1CCC(CC1)NC1=NC2=CC=CC=C2S1
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$LINK: PUBCHEM CID:591790
CH$LINK: INCHIKEY UPWPIFMHSFSVLE-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 514454
CH$LINK: COMPTOX DTXSID50891506

AC$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific
AC$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$MASS_SPECTROMETRY: COLLISION_ENERGY 35 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 9.692 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 233.1104
MS$FOCUSED_ION: PRECURSOR_M/Z 233.1107
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 2.3.1

PK$SPLASH: splash10-0f89-0690000000-318a95db1c1d84c1d144
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  55.0544 C4H7+ 1 55.0542 3.67
  83.0855 C6H11+ 1 83.0855 -0.04
  92.0496 C6H6N+ 1 92.0495 0.92
  109.0107 C6H5S+ 1 109.0106 0.4
  124.0216 C6H6NS+ 1 124.0215 0.44
  151.0325 C7H7N2S+ 1 151.0324 0.12
  233.1107 C13H17N2S+ 1 233.1107 0.18
PK$NUM_PEAK: 7
PK$PEAK: m/z int. rel.int.
  55.0544 15312236 31
  83.0855 22165590 45
  92.0496 1213666.5 2
  109.0107 1724588.6 3
  124.0216 2978826.8 6
  151.0325 347609024 711
  233.1107 488287584 999
//