ACCESSION: MSBNK-Eawag-EQ372503
RECORD_TITLE: Triallate; 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 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$MASS_SPECTROMETRY: COLLISION_ENERGY 45 (nominal)
AC$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 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$SPLASH: splash10-0006-3900000000-718f017eae43d2b39557
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  53.0022 C3HO+ 1 53.0022 0.36
  53.9975 C2NO+ 1 53.9974 0.37
  55.0542 C4H7+ 1 55.0542 -0.3
  57.0698 C4H9+ 1 57.0699 -0.64
  58.0651 C3H8N+ 1 58.0651 -0.1
  69.0699 C5H9+ 1 69.0699 -0.39
  71.0854 C5H11+ 1 71.0855 -1.36
  72.9838 C3H2Cl+ 1 72.984 -2.66
  78.9404 CClS+ 1 78.9404 0.82
  80.0494 C5H6N+ 1 80.0495 -0.57
  80.956 CH2ClS+ 1 80.956 0.18
  82.9449 CHCl2+ 1 82.945 -0.75
  86.06 C4H8NO+ 1 86.06 -0.58
  88.0757 C4H10NO+ 1 88.0757 -0.34
  91.0542 C7H7+ 1 91.0542 -0.07
  96.9606 C2H3Cl2+ 1 96.9606 -0.23
  104.956 C3H2ClS+ 1 104.956 -0.62
  111.1168 C8H15+ 1 111.1168 0.12
  113.0597 C6H9O2+ 1 113.0597 -0.32
  118.0321 C4H8NOS+ 1 118.0321 -0.27
  128.107 C7H14NO+ 1 128.107 0
  140.9327 C3H3Cl2S+ 1 140.9327 0.19
  142.9217 C3H2Cl3+ 1 142.9217 0.07
  159.9483 C3H5Cl3N+ 2 159.9482 0.45
  160.0791 C7H14NOS+ 1 160.0791 -0.01
  176.9094 C3H4Cl3S+ 1 176.9094 0.22
  201.9044 C4H3Cl3NS+ 2 201.9046 -1.14
  219.9152 C4H5Cl3NOS+ 1 219.9152 -0.02
  261.9622 C7H11Cl3NOS+ 1 261.9621 0.21
  304.0096 C10H17Cl3NOS+ 1 304.0091 1.79
PK$NUM_PEAK: 30
PK$PEAK: m/z int. rel.int.
  53.0022 21981.6 12
  53.9975 6086.5 3
  55.0542 3790.4 2
  57.0698 2852.1 1
  58.0651 29076.4 17
  69.0699 34002.3 20
  71.0854 2284.5 1
  72.9838 2614.9 1
  78.9404 3574.8 2
  80.0494 2734.7 1
  80.956 3716.5 2
  82.9449 83897.2 49
  86.06 652742.6 385
  88.0757 2043.3 1
  91.0542 14424.5 8
  96.9606 7297.4 4
  104.956 7865.2 4
  111.1168 24922.4 14
  113.0597 2991.4 1
  118.0321 26258.3 15
  128.107 33775.8 19
  140.9327 224853.7 132
  142.9217 1690244.9 999
  159.9483 2178.1 1
  160.0791 16288.6 9
  176.9094 18091.8 10
  201.9044 2205.3 1
  219.9152 5479.3 3
  261.9622 20816 12
  304.0096 5275.2 3
//