ACCESSION: MSBNK-Eawag-EQ00015303
RECORD_TITLE: Dazomet; LC-ESI-QFT; MS2; CE: 45%; R=15000; [M+H]+
DATE: 2024.06.14
AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com]
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) Eawag 2024
COMMENT: CONFIDENCE standard compound
COMMENT: UCHEM_ID 153
CH$NAME: Dazomet
CH$NAME: 3,5-dimethyl-1,3,5-thiadiazinane-2-thione
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C5H10N2S2
CH$EXACT_MASS: 162.0285403
CH$SMILES: CN1CN(C(=S)SC1)C
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: Exploris 240 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 45 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-187
AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 2.623 min
MS$FOCUSED_ION: BASE_PEAK 163.0355
MS$FOCUSED_ION: PRECURSOR_M/Z 163.0358
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1
PK$SPLASH: splash10-00kf-9500000000-a55927cec4e0a8ff6e8e
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  44.0494 C2H6N+ 1 44.0495 -1.78
  76.9514 CHS2+ 1 76.9514 -0.27
  90.0371 C3H8NS+ 1 90.0372 -1.57
  119.9934 C3H6NS2+ 1 119.9936 -1.84
  163.0354 C5H11N2S2+ 1 163.0358 -2.64
PK$NUM_PEAK: 5
PK$PEAK: m/z int. rel.int.
  44.0494 30000736 999
  76.9514 490960.9 16
  90.0371 11911395 396
  119.9934 25751368 857
  163.0354 1889939.8 62
//
