ACCESSION: MSBNK-Athens_Univ-AU287905
RECORD_TITLE: N-Cyclohexyl-2-benzothiazol-amine; LC-ESI-QTOF; MS2; CE: 50 eV; R=35000; [M+H]+
DATE: 2019.05.31
AUTHORS: Nikiforos Alygizakis, Katerina Galani, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2019 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 2879

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$EXACT_MASS: 232.1034195
CH$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$INSTRUMENT: Bruker maXis Impact
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50 eV
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Acclaim RSLC C18 2.2um, 2.1x100mm, Thermo
AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0-1 min, 61/39 at 3 min, 0.1/99.9 at 14-16 min, 99/1 at 16.1-20 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min at 0-3 min, 400 uL/min at 14 min, 480 uL/min at 16-19 min, 200 uL/min at 19.1-20 min
AC$CHROMATOGRAPHY: RETENTION_TIME 10.845 min
AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 0.01% formic acid and 5mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.01% formic acid and 5mM ammonium formate

MS$FOCUSED_ION: BASE_PEAK 233.1111
MS$FOCUSED_ION: PRECURSOR_M/Z 233.1107
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank 2.10.1

PK$SPLASH: splash10-0udi-0900000000-c46e98054dacf9b4dc4f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  109.0103 C6H5S+ 1 109.0106 -2.86
  118.0519 C7H6N2+ 1 118.0525 -5.49
  119.0562 C6[13]CH6N2+ 1 119.0565 -1.96
  124.021 C6H6NS+ 2 124.0215 -4.71
  125.0235 C5[13]CH6NS+ 1 125.0254 -15.33
  126.0166 C6H6N[34]S+ 1 126.0179 -10.08
  134.0047 C7H4NS+ 2 134.0059 -8.63
  150.0236 C7H6N2S+ 2 150.0246 -7.01
  151.0316 C7H7N2S+ 2 151.0324 -5.52
  152.0343 C6[13]CH7N2S+ 1 152.0363 -13.15
  153.0273 C7H7N2[34]S+ 1 153.0288 -9.45
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  109.0103 8896 15
  118.0519 28184 49
  119.0562 3116 5
  124.021 182140 316
  125.0235 14452 25
  126.0166 10500 18
  134.0047 5448 9
  150.0236 8380 14
  151.0316 574072 999
  152.0343 39428 68
  153.0273 21372 37
//