ACCESSION: MSBNK-LCSB-LU135303
RECORD_TITLE: N,N`-Dibutylthiourea; 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 1353
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 8628
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 8626
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]
CH$NAME: N,N'-Dibutylthiourea
CH$NAME: N,N'-dibutylcarbamimidothioic acid
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C9H20N2S
CH$EXACT_MASS: 188.1347
CH$SMILES: CCCCNC(=S)NCCCC
CH$IUPAC: InChI=1S/C9H20N2S/c1-3-5-7-10-9(12)11-8-6-4-2/h3-8H2,1-2H3,(H2,10,11,12)
CH$LINK: CAS
109-46-6
CH$LINK: CHEBI
138415
CH$LINK: CHEMSPIDER
2005824
CH$LINK: INCHIKEY
KFFQABQEJATQAT-UHFFFAOYSA-N
CH$LINK: PUBCHEM
CID:2723622
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 16.407 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 189.142
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 8593217.8125
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: splash10-05fr-9000000000-7e1eb90b34fd661d155f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
55.0543 C4H7+ 1 55.0542 1.43
56.0495 C3H6N+ 1 56.0495 0.92
57.0699 C4H9+ 1 57.0699 0.47
58.0651 C3H8N+ 1 58.0651 -0.72
59.9903 CH2NS+ 1 59.9902 0.21
74.0964 C4H12N+ 1 74.0964 -0.4
96.0682 C5H8N2+ 1 96.0682 -0.09
104.0494 C7H6N+ 1 104.0495 -1.13
106.0651 C7H8N+ 1 106.0651 -0.38
116.0529 C5H10NS+ 1 116.0528 0.33
117.0574 C8H7N+ 1 117.0573 0.68
118.0653 C8H8N+ 1 118.0651 1.56
120.0809 C8H10N+ 1 120.0808 1.21
130.0652 C9H8N+ 1 130.0651 0.29
131.0731 C9H9N+ 1 131.073 1.12
132.0809 C9H10N+ 1 132.0808 1.25
146.084 C9H10N2+ 1 146.0838 1.26
147.0917 C9H11N2+ 1 147.0917 0.13
189.142 C9H21N2S+ 1 189.142 -0.11
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
55.0543 3038.6 1
56.0495 15343.8 7
57.0699 1400399.5 641
58.0651 14688.9 6
59.9903 291709.6 133
74.0964 2182145.2 999
96.0682 5829.3 2
104.0494 7718.8 3
106.0651 4763.4 2
116.0529 230127.9 105
117.0574 2789 1
118.0653 4174.6 1
120.0809 3387.1 1
130.0652 7280.2 3
131.0731 11068.8 5
132.0809 6186 2
146.084 11698.7 5
147.0917 13324.1 6
189.142 89697.1 41
//