ACCESSION: MSBNK-Eawag-EQ372405
RECORD_TITLE: Thiram; LC-ESI-QFT; MS2; CE: 75; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 75 (nominal)
AC$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$SPLASH: splash10-000i-9100000000-b131435727d0c4e3d1c4
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  55.0543 C4H7+ 1 55.0542 0.42
  56.0495 C3H6N+ 1 56.0495 -0.1
  58.0652 C3H8N+ 1 58.0651 0.59
  60.998 CH3NS+ 1 60.9981 -1.17
  61.0106 C2H5S+ 1 61.0106 -0.29
  63.9434 S2+ 1 63.9436 -2.71
  69.0698 C5H9+ 1 69.0699 -0.53
  71.9902 C2H2NS+ 1 71.9902 -0.37
  72.998 C2H3NS+ 1 72.9981 -0.57
  76.0215 C2H6NS+ 1 76.0215 -0.88
  76.9513 CHS2+ 1 76.9514 -1.15
  79.0541 C6H7+ 1 79.0542 -1.22
  81.0698 C6H9+ 1 81.0699 -1.32
  88.0215 C3H6NS+ 1 88.0215 -0.42
  95.0492 C6H7O+ 1 95.0491 0.41
  119.9936 C3H6NS2+ 1 119.9936 0.02
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  55.0543 8746.8 1
  56.0495 214679.2 43
  58.0652 20324.1 4
  60.998 8053.8 1
  61.0106 53842 10
  63.9434 6146.7 1
  69.0698 7354.6 1
  71.9902 49884.5 10
  72.998 571832.6 115
  76.0215 705239.4 141
  76.9513 68989.4 13
  79.0541 9700.5 1
  81.0698 11950.4 2
  88.0215 4961824 999
  95.0492 8088 1
  119.9936 1060839.8 213
//