ACCESSION: MSBNK-Eawag-EQ372404
RECORD_TITLE: Thiram; LC-ESI-QFT; MS2; CE: 60; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 (nominal)
AC$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$SPLASH: splash10-000i-9300000000-5b8a4f6d41f378cf29a1
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  56.0495 C3H6N+ 1 56.0495 -0.1
  57.0698 C4H9+ 1 57.0699 -0.64
  58.0651 C3H8N+ 1 58.0651 -0.44
  61.0106 C2H5S+ 1 61.0106 -1.27
  71.9903 C2H2NS+ 1 71.9902 0.19
  72.998 C2H3NS+ 1 72.9981 -0.71
  76.0215 C2H6NS+ 1 76.0215 -0.88
  76.9514 CHS2+ 1 76.9514 -0.76
  81.0698 C6H9+ 1 81.0699 -1.19
  88.0215 C3H6NS+ 1 88.0215 -0.42
  119.9936 C3H6NS2+ 1 119.9936 0.02
  151.9657 C3H6NS3+ 1 151.9657 -0.06
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  56.0495 98387.6 17
  57.0698 7855.4 1
  58.0651 20925.9 3
  61.0106 28174.9 5
  71.9903 21116.1 3
  72.998 230833.2 41
  76.0215 390422.7 69
  76.9514 64099.1 11
  81.0698 14025.2 2
  88.0215 5617474 999
  119.9936 2364339.5 420
  151.9657 9059.7 1
//