ACCESSION: MSBNK-LCSB-LU118801
RECORD_TITLE: N,N`-Dicyclohexylthiourea; LC-ESI-QFT; MS2; CE: 15; 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_MIX508
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 9391
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 9390
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$MASS_SPECTROMETRY: COLLISION_ENERGY 15
AC$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 17.843 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 24836221.21875
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$SPLASH: splash10-0006-0290000000-65acd4c477d5ec3fddbf
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  83.0853 C6H11+ 1 83.0855 -2.16
  100.112 C6H14N+ 1 100.1121 -0.69
  142.0685 C7H12NS+ 1 142.0685 -0.17
  159.0949 C7H15N2S+ 1 159.095 -0.85
  180.9842 C10HN2S+ 1 180.9855 -7.03
  194.9995 C11H3N2S+ 1 195.0011 -8.52
  241.1731 C13H25N2S+ 1 241.1733 -0.62
PK$NUM_PEAK: 7
PK$PEAK: m/z int. rel.int.
  83.0853 122174.6 8
  100.112 3200071.2 225
  142.0685 78685.3 5
  159.0949 54026.2 3
  180.9842 65799.8 4
  194.9995 16160.4 1
  241.1731 14193399 999
//