ACCESSION: MSBNK-UFZ-WANA243813D9F1PH
RECORD_TITLE: N-Cyclohexyl-2-benzothiazole-amine; LC-ESI-ITFT; MS2; CE: 50%; R=15000; [M+H]+
DATE: 2023.08.12
AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany
LICENSE: CC0
COPYRIGHT: Copyright (C) 2023
COMMENT: CONFIDENCE Reference Standard (Level 1)

CH$NAME: N-Cyclohexyl-2-benzothiazole-amine
CH$NAME: N-cyclohexyl-1,3-benzothiazol-2-amine
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₃H₁₆N₂S
CH$EXACT_MASS: 232.103419512
CH$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$LINK: CHEBI 191148
CH$LINK: PUBCHEM CID:591790
CH$LINK: INCHIKEY UPWPIFMHSFSVLE-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 514454
CH$LINK: COMPTOX DTXSID50891506

AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-245
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 9.498 min

MS$FOCUSED_ION: BASE_PEAK 233.1115
MS$FOCUSED_ION: PRECURSOR_M/Z 233.1107
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 68524856
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 3.11.2

PK$SPLASH: splash10-0udi-1930000000-695c4400cad60931152f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  55.054 C4H7+ 1 55.0542 -4.23
  83.0855 C6H11+ 1 83.0855 -0.23
  124.0215 C6H6NS+ 1 124.0215 -0.38
  151.0325 C7H7N2S+ 1 151.0324 0.09
  233.1108 C13H17N2S+ 1 233.1107 0.43
PK$NUM_PEAK: 5
PK$PEAK: m/z int. rel.int.
  55.054 1059797.8 43
  83.0855 2079446.5 84
  124.0215 52726.5 2
  151.0325 24530166 999
  233.1108 9532684 388
//