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MassBank Record: MSBNK-LCSB-LU090504

Dazomet; 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-LU090504
RECORD_TITLE: Dazomet; LC-ESI-QFT; MS2; CE: 60; R=17500; [M+H]+
DATE: 2020.08.19
AUTHORS: Kondić, T.;Singh, R.;Elapavalore, A.;Schymanski, E.
LICENSE: CC0
COPYRIGHT: Copyright © 2019 by Environmental Cheminformatics, LCSB, University of Luxembourg, Luxembourg
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 905
COMMENT: DATASET 20200303_ENTACT_RP_MIX500
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 5164
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 5160

CH$NAME: Dazomet
CH$NAME: 3,5-dimethyl-1,3,5-thiadiazinane-2-thione
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C5H10N2S2
CH$EXACT_MASS: 162.0285
CH$SMILES: CN1CSC(=S)N(C)C1
CH$IUPAC: InChI=1S/C5H10N2S2/c1-6-3-7(2)5(8)9-4-6/h3-4H2,1-2H3
CH$LINK: CAS 533-74-4
CH$LINK: CHEBI 75212
CH$LINK: KEGG C18457
CH$LINK: PUBCHEM CID:10788
CH$LINK: INCHIKEY QAYICIQNSGETAS-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 10332

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 9.859 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 163.0358
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 1174643.5
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$SPLASH: splash10-0udi-9000000000-368c42a6d7ee85141a77
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  51.0229 C4H3+ 1 51.0229 0.01
  53.0387 C4H5+ 1 53.0386 1.45
  63.0263 C2H7S+ 1 63.0263 -0.23
  88.9524 C2HS2+ 1 88.9514 10.93
PK$NUM_PEAK: 4
PK$PEAK: m/z int. rel.int.
  51.0229 2083.5 122
  53.0387 17012.1 999
  63.0263 2090.2 122
  88.9524 2229.1 130
//

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