ACCESSION: MSBNK-LCSB-LU135305
RECORD_TITLE: N,N`-Dibutylthiourea; 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 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 8587
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 8585
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$MASS_SPECTROMETRY: COLLISION_ENERGY 75
AC$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 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 7085488.59375
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: splash10-0a4i-9000000000-fe2386d15b149dd5eb10
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
55.0543 C4H7+ 1 55.0542 0.53
56.0495 C3H6N+ 1 56.0495 0.72
57.0699 C4H9+ 1 57.0699 0.74
58.0652 C3H8N+ 1 58.0651 0.79
59.9903 CH2NS+ 1 59.9902 0.59
65.0386 C5H5+ 1 65.0386 -0.1
69.0574 C4H7N+ 1 69.0573 2.03
74.0964 C4H12N+ 1 74.0964 0.01
79.0542 C6H7+ 1 79.0542 -0.76
81.0449 C4H5N2+ 1 81.0447 2.27
91.0542 C7H7+ 1 91.0542 0.22
95.0604 C5H7N2+ 1 95.0604 0.35
96.0682 C5H8N2+ 1 96.0682 -0.25
103.0543 C8H7+ 1 103.0542 0.42
104.0495 C7H6N+ 1 104.0495 0.19
105.0445 C6H5N2+ 1 105.0447 -2.51
106.0653 C7H8N+ 1 106.0651 1.41
115.0543 C9H7+ 1 115.0542 0.66
116.0529 C5H10NS+ 1 116.0528 0.79
117.0573 C8H7N+ 1 117.0573 0.1
117.0701 C9H9+ 1 117.0699 1.51
118.0652 C8H8N+ 1 118.0651 0.72
120.0808 C8H10N+ 1 120.0808 0.13
130.0653 C9H8N+ 1 130.0651 1.22
131.0607 C8H7N2+ 1 131.0604 2.54
131.0731 C9H9N+ 1 131.073 0.89
132.0682 C8H8N2+ 1 132.0682 0.23
132.0808 C9H10N+ 1 132.0808 0.55
145.0756 C9H9N2+ 1 145.076 -2.64
146.0838 C9H10N2+ 1 146.0838 -0.51
147.0916 C9H11N2+ 1 147.0917 -0.28
PK$NUM_PEAK: 31
PK$PEAK: m/z int. rel.int.
55.0543 3307.8 2
56.0495 37635.6 28
57.0699 1309924.9 999
58.0652 24885.1 18
59.9903 281626.1 214
65.0386 5250.2 4
69.0574 2576 1
74.0964 191293.1 145
79.0542 3140.9 2
81.0449 2759.7 2
91.0542 8527.2 6
95.0604 2001.6 1
96.0682 3734.4 2
103.0543 2154.2 1
104.0495 20256.2 15
105.0445 4281.5 3
106.0653 17916.6 13
115.0543 3941.6 3
116.0529 6350.1 4
117.0573 3788.7 2
117.0701 6291.7 4
118.0652 8438.6 6
120.0808 4434.8 3
130.0653 13280.7 10
131.0607 2634.9 2
131.0731 11884.9 9
132.0682 3425.2 2
132.0808 4705 3
145.0756 4825.5 3
146.0838 4648.6 3
147.0916 12396.8 9
//
