ACCESSION: MSBNK-LCSB-LU135306
RECORD_TITLE: N,N`-Dibutylthiourea; LC-ESI-QFT; MS2; CE: 90; 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 8580
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 8578
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$MASS_SPECTROMETRY: COLLISION_ENERGY 90
AC$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 7879671.3125
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$SPLASH: splash10-0a4i-9000000000-6fb5386f064d31914b80
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  55.0542 C4H7+ 1 55.0542 -0.23
  56.0495 C3H6N+ 1 56.0495 0.51
  57.0699 C4H9+ 1 57.0699 0.47
  58.0651 C3H8N+ 1 58.0651 0.4
  59.9903 CH2NS+ 1 59.9902 0.34
  65.0386 C5H5+ 1 65.0386 0.25
  69.0572 C4H7N+ 1 69.0573 -1.06
  74.0964 C4H12N+ 1 74.0964 0.01
  79.0542 C6H7+ 1 79.0542 -0.08
  81.0448 C4H5N2+ 1 81.0447 0.48
  91.0543 C7H7+ 1 91.0542 0.39
  95.0604 C5H7N2+ 1 95.0604 0.27
  96.0682 C5H8N2+ 1 96.0682 0.38
  103.0541 C8H7+ 1 103.0542 -0.98
  104.0495 C7H6N+ 1 104.0495 -0.03
  105.0448 C6H5N2+ 1 105.0447 1.12
  106.0651 C7H8N+ 1 106.0651 0.05
  115.0543 C9H7+ 1 115.0542 0.46
  117.0576 C8H7N+ 1 117.0573 2.77
  117.07 C9H9+ 1 117.0699 0.98
  118.0653 C8H8N+ 1 118.0651 1.75
  130.065 C9H8N+ 1 130.0651 -1.12
  131.0606 C8H7N2+ 1 131.0604 1.37
  131.0731 C9H9N+ 1 131.073 1.12
  132.0684 C8H8N2+ 1 132.0682 1.38
  132.0809 C9H10N+ 1 132.0808 1.02
  145.0762 C9H9N2+ 1 145.076 1.15
  147.0917 C9H11N2+ 1 147.0917 0.23
PK$NUM_PEAK: 28
PK$PEAK: m/z int. rel.int.
  55.0542 7138.8 8
  56.0495 49286.7 59
  57.0699 823507.3 999
  58.0651 16449.5 19
  59.9903 284898.1 345
  65.0386 6496.9 7
  69.0572 1789.5 2
  74.0964 49565.7 60
  79.0542 4714.7 5
  81.0448 3072.1 3
  91.0543 9593.4 11
  95.0604 2496.2 3
  96.0682 2622.1 3
  103.0541 3263.3 3
  104.0495 15191.3 18
  105.0448 8303.8 10
  106.0651 17244.7 20
  115.0543 6120.7 7
  117.0576 3649.4 4
  117.07 3869.7 4
  118.0653 3924.1 4
  130.065 7833.2 9
  131.0606 4613.2 5
  131.0731 4157.6 5
  132.0684 4606.4 5
  132.0809 2606.9 3
  145.0762 4585.2 5
  147.0917 4143.2 5
//