ACCESSION: MSBNK-Eawag-EQ372408
RECORD_TITLE: Thiram; LC-ESI-QFT; MS2; CE: 150; R=35000; [M+H]+
DATE: 2015.08.25
AUTHORS: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag and Thomaidis N, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2015 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 3724

CH$NAME: Thiram
CH$NAME: Dimethylcarbamothioylsulfanyl N,N-dimethylcarbamodithioate
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₆H₁₂N₂S₄
CH$EXACT_MASS: 239.98833
CH$SMILES: CN(C)C(=S)SSC(=S)N(C)C
CH$IUPAC: InChI=1S/C6H12N2S4/c1-7(2)5(9)11-12-6(10)8(3)4/h1-4H3
CH$LINK: CAS 137-26-8
CH$LINK: CHEBI 9495
CH$LINK: KEGG C11160
CH$LINK: PUBCHEM CID:5455
CH$LINK: INCHIKEY KUAZQDVKQLNFPE-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 5256
CH$LINK: COMPTOX DTXSID5021332

AC$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific
AC$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$MASS_SPECTROMETRY: COLLISION_ENERGY 150 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 35000
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 6.5 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 240.995
MS$FOCUSED_ION: PRECURSOR_M/Z 240.9956
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 1.9.6

PK$SPLASH: splash10-00di-9000000000-bedd63a43116dc7a6422
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  51.0229 C4H3+ 1 51.0229 0.26
  53.0386 C4H5+ 1 53.0386 -0.31
  55.0542 C4H7+ 1 55.0542 -0.67
  56.0495 C3H6N+ 1 56.0495 -0.1
  58.0651 C3H8N+ 1 58.0651 -0.27
  59.9664 COS+ 1 59.9664 -0.28
  59.9902 CH2NS+ 1 59.9902 -0.44
  60.9981 CH3NS+ 1 60.9981 -0.19
  61.0106 C2H5S+ 1 61.0106 -0.29
  63.9436 S2+ 1 63.9436 0.1
  65.0385 C5H5+ 1 65.0386 -0.72
  71.9902 C2H2NS+ 1 71.9902 -0.23
  72.998 C2H3NS+ 1 72.9981 -0.57
  74.0059 C2H4NS+ 1 74.0059 0.18
  76.0215 C2H6NS+ 1 76.0215 -0.88
  76.9514 CHS2+ 1 76.9514 -0.76
  88.0215 C3H6NS+ 1 88.0215 -0.08
  95.0492 C6H7O+ 1 95.0491 0.3
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
  51.0229 2027.6 1
  53.0386 2312.4 1
  55.0542 2421.4 1
  56.0495 200299.5 101
  58.0651 6785.1 3
  59.9664 20782.8 10
  59.9902 5711.1 2
  60.9981 138123.2 69
  61.0106 34947.7 17
  63.9436 118800.4 59
  65.0385 2482.4 1
  71.9902 626010.8 316
  72.998 1978205.5 999
  74.0059 5354.9 2
  76.0215 181468.2 91
  76.9514 37946.1 19
  88.0215 812166 410
  95.0492 3421.8 1
//