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MassBank Record: MSBNK-LCSB-LU135304

N,N`-Dibutylthiourea; LC-ESI-QFT; MS2; CE: 60; R=17500; [M+H]+

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: MSBNK-LCSB-LU135304
RECORD_TITLE: N,N`-Dibutylthiourea; LC-ESI-QFT; MS2; CE: 60; 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 8610
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 8608
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$MASS_SPECTROMETRY: COLLISION_ENERGY 60
AC$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 9365710.28125
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$SPLASH: splash10-0a4i-9000000000-00fba86fd4688b42ed3d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  55.0543 C4H7+ 1 55.0542 0.53
  56.0495 C3H6N+ 1 56.0495 0.51
  57.0699 C4H9+ 1 57.0699 0.07
  58.0651 C3H8N+ 1 58.0651 -0.19
  59.9902 CH2NS+ 1 59.9902 0.02
  65.0387 C5H5+ 1 65.0386 2.25
  74.0964 C4H12N+ 1 74.0964 -0.61
  91.0542 C7H7+ 1 91.0542 0.05
  95.0603 C5H7N2+ 1 95.0604 -0.77
  96.0683 C5H8N2+ 1 96.0682 0.62
  103.0543 C8H7+ 1 103.0542 0.5
  104.0495 C7H6N+ 1 104.0495 -0.03
  106.0651 C7H8N+ 1 106.0651 0.19
  116.0529 C5H10NS+ 1 116.0528 0.46
  117.0573 C8H7N+ 1 117.0573 -0.23
  117.0699 C9H9+ 1 117.0699 0.07
  118.0653 C8H8N+ 1 118.0651 1.23
  120.0808 C8H10N+ 1 120.0808 0.51
  130.0651 C9H8N+ 1 130.0651 0.05
  131.0728 C9H9N+ 1 131.073 -1.09
  132.0809 C9H10N+ 1 132.0808 1.02
  145.0759 C9H9N2+ 1 145.076 -0.53
  146.0839 C9H10N2+ 1 146.0838 0.32
  147.0917 C9H11N2+ 1 147.0917 0.13
PK$NUM_PEAK: 24
PK$PEAK: m/z int. rel.int.
  55.0543 2290.4 1
  56.0495 28184.3 17
  57.0699 1621973.6 999
  58.0651 25702.9 15
  59.9902 306267.8 188
  65.0387 3108.8 1
  74.0964 710228.6 437
  91.0542 5508.9 3
  95.0603 3494 2
  96.0683 7550.9 4
  103.0543 3232.6 1
  104.0495 20793 12
  106.0651 11561.3 7
  116.0529 49080.9 30
  117.0573 2172.3 1
  117.0699 5795.1 3
  118.0653 10268 6
  120.0808 8129.1 5
  130.0651 11455.3 7
  131.0728 13915.6 8
  132.0809 5132.7 3
  145.0759 1855.2 1
  146.0839 13744.7 8
  147.0917 20353.8 12
//

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