ACCESSION: MSBNK-LCSB-LU118803
RECORD_TITLE: N,N`-Dicyclohexylthiourea; LC-ESI-QFT; MS2; CE: 45; R=17500; [M+H]+
DATE: 2020.08.19
AUTHORS: Elapavalore, A.; Kondić, T.; Singh, R.; Schymanski, E.
LICENSE: CC BY
COPYRIGHT: Copyright © 2019 by Environmental Cheminformatics, LCSB, University of Luxembourg, Luxembourg
PUBLICATION: Elapavalore, A.; Kondić, T.; et al., Adding Open Spectral Data to MassBank and PubChem Using Open Source Tools to Support Non-Targeted Exposomics of Mixtures (submitted).
PROJECT: ENTACT U.S. Environmental Protection Agency’s Non-Targeted Analysis Collaborative Trial
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 1188
COMMENT: DATASET 20200303_ENTACT_RP_MIX505
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 9377
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 9376
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]

CH$NAME: N,N'-Dicyclohexylthiourea
CH$NAME: N,N'-dicyclohexylcarbamimidothioic acid
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₃H₂₄N₂S
CH$EXACT_MASS: 240.1660
CH$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$LINK: CHEMSPIDER 635041
CH$LINK: INCHIKEY KAJICSGLHKRDLN-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:727200

AC$INSTRUMENT: Q Exactive Orbitrap (Thermo Scientific)
AC$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$MASS_SPECTROMETRY: COLLISION_ENERGY 45
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$CHROMATOGRAPHY: COLUMN_NAME Acquity BEH C18 1.7um, 2.1x150mm (Waters)
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0-2 min, 0/100 at 15-20 min, 90/10 at 20.1-30 min
AC$CHROMATOGRAPHY: FLOW_RATE 0.20 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 17.830 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol

MS$FOCUSED_ION: BASE_PEAK 79.0211
MS$FOCUSED_ION: PRECURSOR_M/Z 241.1733
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 26664634.28125
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 2.99.2

PK$SPLASH: splash10-0ue9-9810000000-62d579d216af0c303f26
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  53.0386 C4H5+ 1 53.0386 -0.11
  55.0542 C4H7+ 1 55.0542 0.18
  59.9902 CH2NS+ 1 59.9902 -0.35
  77.0167 CH5N2S+ 1 77.0168 -0.8
  83.0855 C6H11+ 1 83.0855 -0.49
  98.0964 C6H12N+ 1 98.0964 -0.02
  100.112 C6H14N+ 1 100.1121 -0.41
  108.0807 C7H10N+ 1 108.0808 -0.24
  125.0418 C7H9S+ 1 125.0419 -0.93
  142.0685 C7H12NS+ 1 142.0685 0.03
  159.095 C7H15N2S+ 1 159.095 -0.15
  180.9842 C10HN2S+ 1 180.9855 -6.88
  241.1732 C13H25N2S+ 1 241.1733 -0.2
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  53.0386 8960.7 1
  55.0542 697235.1 149
  59.9902 398427.2 85
  77.0167 1092334.2 233
  83.0855 3828453 818
  98.0964 4965.7 1
  100.112 4673236 999
  108.0807 18744.3 4
  125.0418 5569 1
  142.0685 292388.6 62
  159.095 850238.8 181
  180.9842 13510.1 2
  241.1732 884188.4 189
//