ACCESSION: MSBNK-LCSB-LU118805
RECORD_TITLE: N,N`-Dicyclohexylthiourea; LC-ESI-QFT; MS2; CE: 75; 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 9333
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 9331
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 75
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$FOCUSED_ION: PRECURSOR_INTENSITY 21638709.21875
MS$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$SPLASH: splash10-0a59-9000000000-9720b5fbd8c5e447a1e1
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0386 C4H5+ 1 53.0386 1.04
55.0543 C4H7+ 1 55.0542 0.67
59.9903 CH2NS+ 1 59.9902 0.35
77.0168 CH5N2S+ 1 77.0168 -0.1
81.0699 C6H9+ 1 81.0699 0.13
83.0855 C6H11+ 1 83.0855 0.06
91.0542 C7H7+ 1 91.0542 0.08
98.0966 C6H12N+ 1 98.0964 1.45
100.1121 C6H14N+ 1 100.1121 0.04
108.0808 C7H10N+ 1 108.0808 0.25
109.0886 C7H11N+ 1 109.0886 0.29
125.0422 C7H9S+ 1 125.0419 2.06
142.0686 C7H12NS+ 1 142.0685 0.56
159.0951 C7H15N2S+ 1 159.095 0.61
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
53.0386 74822.4 19
55.0543 3858496.2 999
59.9903 902776.2 233
77.0168 1701396.9 440
81.0699 5119.6 1
83.0855 3080596.5 797
91.0542 5178.1 1
98.0966 7304.3 1
100.1121 129484.1 33
108.0808 10366.5 2
109.0886 6006.3 1
125.0422 6132.4 1
142.0686 12018.8 3
159.0951 80739.9 20
//
