ACCESSION: MSBNK-LCSB-LU064504
RECORD_TITLE: Thiobencarb; 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 645
COMMENT: DATASET 20200303_ENTACT_RP_MIX506
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 9934
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 9929
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]

CH$NAME: Thiobencarb
CH$NAME: S-[(4-chlorophenyl)methyl] N,N-diethylcarbamothioate
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₂H₁₆ClNOS
CH$EXACT_MASS: 257.0641
CH$SMILES: CCN(CC)C(=O)SCC1=CC=C(Cl)C=C1
CH$IUPAC: InChI=1S/C12H16ClNOS/c1-3-14(4-2)12(15)16-9-10-5-7-11(13)8-6-10/h5-8H,3-4,9H2,1-2H3
CH$LINK: CAS 28249-77-6
CH$LINK: CHEBI 35011
CH$LINK: KEGG C14428
CH$LINK: PUBCHEM CID:34192
CH$LINK: INCHIKEY QHTQREMOGMZHJV-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 31512

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 19.037 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol

MS$FOCUSED_ION: BASE_PEAK 79.0212
MS$FOCUSED_ION: PRECURSOR_M/Z 258.0714
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 2972557.625
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$SPLASH: splash10-004i-0900000000-38fceaffbad9fba16af5
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  58.0651 C3H8N+ 1 58.0651 0.08
  72.0444 C3H6NO+ 1 72.0444 -0.34
  79.0214 C2H7OS+ 1 79.0212 2.14
  89.0386 C7H5+ 1 89.0386 0.49
  90.0464 C7H6+ 1 90.0464 0.25
  98.9997 C5H4Cl+ 1 98.9996 1.32
  100.1122 C6H14N+ 1 100.1121 1.01
  125.0154 C7H6Cl+ 1 125.0153 1.14
  138.0123 C7H6OS+ 3 138.0134 -7.86
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
  58.0651 3584.5 7
  72.0444 8359.2 17
  79.0214 2306.7 4
  89.0386 11033.5 22
  90.0464 2824.1 5
  98.9997 2813.8 5
  100.1122 9477.5 19
  125.0154 479847.2 999
  138.0123 5099.9 10
//