ACCESSION: MSBNK-Eawag-EQ372403
RECORD_TITLE: Thiram; LC-ESI-QFT; MS2; CE: 45; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 45 (nominal)
AC$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$SPLASH: splash10-00kr-9500000000-3a413412b7a0118b070c
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  56.0495 C3H6N+ 1 56.0495 -0.46
  58.0651 C3H8N+ 1 58.0651 -0.44
  61.0106 C2H5S+ 1 61.0106 -0.45
  63.9435 S2+ 1 63.9436 -1.3
  69.0698 C5H9+ 1 69.0699 -1.69
  71.9901 C2H2NS+ 1 71.9902 -2.17
  72.998 C2H3NS+ 1 72.9981 -1.12
  76.0215 C2H6NS+ 1 76.0215 -0.88
  76.9513 CHS2+ 1 76.9514 -1.67
  81.0699 C6H9+ 1 81.0699 -0.08
  88.0215 C3H6NS+ 1 88.0215 -0.42
  119.9936 C3H6NS2+ 1 119.9936 -0.06
  151.9656 C3H6NS3+ 1 151.9657 -0.78
  195.9377 C4H6NS4+ 1 195.9378 -0.46
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  56.0495 43477.2 6
  58.0651 31920.6 4
  61.0106 11468.6 1
  63.9435 8195.9 1
  69.0698 6532.9 1
  71.9901 7787.9 1
  72.998 81896.5 12
  76.0215 121746.8 18
  76.9513 25653.7 3
  81.0699 8687.3 1
  88.0215 6486706.5 999
  119.9936 4023600 619
  151.9656 13491.6 2
  195.9377 10489.5 1
//