ACCESSION: MSBNK-Eawag-EQ01109103
RECORD_TITLE: N,N`-Dicyclohexylthiourea; LC-ESI-QFT; MS2; CE: 45%; 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 11091

CH$NAME: N,N`-Dicyclohexylthiourea
CH$NAME: CID 14595
CH$NAME: N,N`-dicyclohexylcarbamimidothioic acid
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₃H₂₄N₂S
CH$EXACT_MASS: 240.1660198
CH$SMILES: S=C(NC1CCCCC1)NC1CCCCC1
CH$IUPAC: InChI=1S/C13H24N2S/c16-13(14-11-7-3-1-4-8-11)15-12-9-5-2-6-10-12/h11-12H,1-10H2,(H2,14,15,16)
CH$LINK: CAS 1212-29-9
CH$LINK: PUBCHEM CID:14595
CH$LINK: INCHIKEY KAJICSGLHKRDLN-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 635041

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$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-267
AC$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 9.597 min

MS$FOCUSED_ION: BASE_PEAK 241.1729
MS$FOCUSED_ION: PRECURSOR_M/Z 241.1733
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$SPLASH: splash10-0udi-5930000000-7e6592eaad1f5d82dd30
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  55.0541 C4H7+ 1 55.0542 -1.83
  59.9904 CH2NS+ 1 59.9902 2.08
  77.0166 CH5N2S+ 1 77.0168 -1.95
  83.0854 C6H11+ 1 83.0855 -1.66
  100.1119 C6H14N+ 1 100.1121 -1.47
  159.0949 C7H15N2S+ 1 159.095 -0.79
  241.1731 C13H25N2S+ 1 241.1733 -0.87
PK$NUM_PEAK: 7
PK$PEAK: m/z int. rel.int.
  55.0541 4983177 55
  59.9904 3349317.5 37
  77.0166 10166108 113
  83.0854 42643232 474
  100.1119 89693744 999
  159.0949 15390558 171
  241.1731 41326724 460
//