ACCESSION: MSBNK-Eawag-EQ372501
RECORD_TITLE: Triallate; LC-ESI-QFT; MS2; CE: 15; 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 3725

CH$NAME: Triallate
CH$NAME: S-(2,3,3-trichloroprop-2-enyl) N,N-di(propan-2-yl)carbamothioate
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₀H₁₆Cl₃NOS
CH$EXACT_MASS: 303.00182
CH$SMILES: CC(C)N(C(C)C)C(=O)SCC(=C(Cl)Cl)Cl
CH$IUPAC: InChI=1S/C10H16Cl3NOS/c1-6(2)14(7(3)4)10(15)16-5-8(11)9(12)13/h6-7H,5H2,1-4H3
CH$LINK: CAS 2303-17-5
CH$LINK: CHEBI 81978
CH$LINK: KEGG C18813
CH$LINK: PUBCHEM CID:5543
CH$LINK: INCHIKEY MWBPRDONLNQCFV-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 5342
CH$LINK: COMPTOX DTXSID5024344

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$MASS_SPECTROMETRY: COLLISION_ENERGY 15 (nominal)
AC$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 15.9 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 279.1584
MS$FOCUSED_ION: PRECURSOR_M/Z 304.0091
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$SPLASH: splash10-0udi-1109000000-8c2540f0271c4577e089
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  86.06 C4H8NO+ 1 86.06 -0.82
  111.1168 C8H15+ 1 111.1168 -0.33
  128.1069 C7H14NO+ 1 128.107 -0.39
  140.9326 C3H3Cl2S+ 1 140.9327 -0.87
  142.9212 C3H2Cl3+ 1 142.9217 -3.43
  176.9093 C3H4Cl3S+ 1 176.9094 -0.4
  218.9564 C6H10Cl3S+ 1 218.9563 0.36
  261.9621 C7H11Cl3NOS+ 1 261.9621 -0.02
  304.0089 C10H17Cl3NOS+ 1 304.0091 -0.54
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
  86.06 628100.2 145
  111.1168 38346.2 8
  128.1069 578062 134
  140.9326 21117.8 4
  142.9212 61090.2 14
  176.9093 9855.3 2
  218.9564 10143.1 2
  261.9621 245097.3 56
  304.0089 4301300 999
//