ACCESSION: MSBNK-Eawag-EQ372509
RECORD_TITLE: Triallate; LC-ESI-QFT; MS2; CE: 180; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 180 (nominal)
AC$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$SPLASH: splash10-001i-9000000000-e84e11052475c715f9d9
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  53.0022 C3HO+ 1 53.0022 0.92
  58.0651 C3H8N+ 1 58.0651 0.07
  60.984 C2H2Cl+ 1 60.984 0.1
  62.9632 CClO+ 1 62.9632 -0.14
  65.0386 C5H5+ 1 65.0386 -0.25
  68.9793 C3HS+ 1 68.9793 -0.11
  69.9871 C3H2S+ 1 69.9872 -0.46
  70.9683 C3Cl+ 1 70.9683 0.08
  71.9761 C3HCl+ 1 71.9761 -0.54
  72.9839 C3H2Cl+ 1 72.984 -0.33
  78.9403 CClS+ 1 78.9404 -0.44
  81.9371 CCl2+ 1 81.9372 -0.57
  82.945 CHCl2+ 1 82.945 -0.38
  88.9789 C3H2ClO+ 1 88.9789 0.01
  91.0543 C7H7+ 1 91.0542 0.59
  96.9608 C2H3Cl2+ 1 96.9606 1.22
  104.9561 C3H2ClS+ 1 104.956 0.43
  106.945 C3HCl2+ 1 106.945 0.08
  116.906 CCl3+ 1 116.906 0.35
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
  53.0022 9737.1 6
  58.0651 13533.4 9
  60.984 27001.5 18
  62.9632 29239.7 20
  65.0386 5473 3
  68.9793 17504.1 12
  69.9871 2762.9 1
  70.9683 6639.9 4
  71.9761 8127 5
  72.9839 31614.5 21
  78.9403 22284.7 15
  81.9371 7042.3 4
  82.945 1438931 999
  88.9789 3051.8 2
  91.0543 2789.5 1
  96.9608 5600.4 3
  104.9561 2411.5 1
  106.945 31961.4 22
  116.906 8238.1 5
//