ACCESSION: MSBNK-Eawag-EQ372505
RECORD_TITLE: Triallate; 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 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$MASS_SPECTROMETRY: COLLISION_ENERGY 75 (nominal)
AC$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 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$SPLASH: splash10-000x-9800000000-569493548f1a1b82baf1
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  53.0022 C3HO+ 1 53.0022 0.17
  53.9975 C2NO+ 1 53.9974 0.18
  55.0542 C4H7+ 1 55.0542 -0.3
  57.0699 C4H9+ 1 57.0699 -0.12
  58.0651 C3H8N+ 1 58.0651 -0.1
  59.9664 COS+ 1 59.9664 0.05
  60.9839 C2H2Cl+ 1 60.984 -0.4
  67.0541 C5H7+ 1 67.0542 -1.44
  69.0698 C5H9+ 1 69.0699 -0.68
  72.9838 C3H2Cl+ 1 72.984 -1.98
  78.9403 CClS+ 1 78.9404 -0.44
  80.0494 C5H6N+ 1 80.0495 -0.94
  80.9561 CH2ClS+ 1 80.956 0.43
  82.9449 CHCl2+ 1 82.945 -0.62
  86.06 C4H8NO+ 1 86.06 -0.58
  86.0963 C5H12N+ 1 86.0964 -1.58
  88.0755 C4H10NO+ 1 88.0757 -2.5
  91.0542 C7H7+ 1 91.0542 -0.18
  96.9606 C2H3Cl2+ 1 96.9606 0.08
  104.956 C3H2ClS+ 1 104.956 -0.05
  106.9449 C3HCl2+ 1 106.945 -0.58
  118.0321 C4H8NOS+ 1 118.0321 -0.01
  140.9327 C3H3Cl2S+ 1 140.9327 0.12
  142.9217 C3H2Cl3+ 1 142.9217 0.07
  160.0791 C7H14NOS+ 1 160.0791 0.49
PK$NUM_PEAK: 25
PK$PEAK: m/z int. rel.int.
  53.0022 18373.2 14
  53.9975 3521.7 2
  55.0542 6785.9 5
  57.0699 2982.3 2
  58.0651 106440 81
  59.9664 2088.7 1
  60.9839 2416.4 1
  67.0541 2144.7 1
  69.0698 20836.1 15
  72.9838 2720 2
  78.9403 21202.8 16
  80.0494 2030.7 1
  80.9561 7368.1 5
  82.9449 1227082.9 937
  86.06 23966.8 18
  86.0963 4320.2 3
  88.0755 1974.8 1
  91.0542 16885.1 12
  96.9606 79690.6 60
  104.956 29227.1 22
  106.9449 4725.8 3
  118.0321 14643 11
  140.9327 61480.2 46
  142.9217 1307276.8 999
  160.0791 5494.5 4
//