ACCESSION: MSBNK-LCSB-LU088606
RECORD_TITLE: 1,1,3-Trimethyl-2-thiourea; 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 886
COMMENT: DATASET 20200303_ENTACT_RP_MIX505
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 3597
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 3595
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]

CH$NAME: 1,1,3-Trimethyl-2-thiourea
CH$NAME: N,N,N'-trimethylcarbamimidothioic acid
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₄H₁₀N₂S
CH$EXACT_MASS: 118.0565
CH$SMILES: CNC(=S)N(C)C
CH$IUPAC: InChI=1S/C4H10N2S/c1-5-4(7)6(2)3/h1-3H3,(H,5,7)
CH$LINK: CAS 2489-77-2
CH$LINK: CHEMSPIDER 2060159
CH$LINK: INCHIKEY JAEZSIYNWDWMMN-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:2779938

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 6.918 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 119.0637
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 1931806.765625
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$SPLASH: splash10-0079-9000000000-e45eefee325e96fc3ab3
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  56.0495 C3H6N+ 1 56.0495 0.17
  58.0652 C3H8N+ 1 58.0651 0.8
  59.073 C3H9N+ 1 59.073 1.33
  72.9981 C2H3NS+ 1 72.9981 -0.21
  74.0059 C2H4NS+ 1 74.0059 0.11
  88.0216 C3H6NS+ 1 88.0215 0.75
PK$NUM_PEAK: 6
PK$PEAK: m/z int. rel.int.
  56.0495 2747.7 31
  58.0652 6838.2 78
  59.073 3371.7 38
  72.9981 15468.8 178
  74.0059 28717.7 330
  88.0216 86777.1 999
//