ACCESSION: MSBNK-Eawag-EQ372502
RECORD_TITLE: Triallate; LC-ESI-QFT; MS2; CE: 30; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 (nominal)
AC$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$SPLASH: splash10-000l-9612000000-ff915f1d29fb8a3b07e5
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  53.0022 C3HO+ 1 53.0022 0.55
  53.9974 C2NO+ 1 53.9974 0
  58.0651 C3H8N+ 1 58.0651 -0.61
  69.0699 C5H9+ 1 69.0699 -0.1
  71.049 C4H7O+ 1 71.0491 -1.57
  82.9449 CHCl2+ 1 82.945 -1.59
  86.06 C4H8NO+ 1 86.06 -0.58
  88.0756 C4H10NO+ 1 88.0757 -0.69
  104.9561 C3H2ClS+ 1 104.956 1.09
  111.1168 C8H15+ 1 111.1168 0.03
  113.0596 C6H9O2+ 1 113.0597 -0.85
  118.0321 C4H8NOS+ 1 118.0321 0.07
  128.107 C7H14NO+ 1 128.107 0
  140.9327 C3H3Cl2S+ 1 140.9327 0.12
  142.9217 C3H2Cl3+ 1 142.9217 0.35
  159.9482 C3H5Cl3N+ 2 159.9482 -0.12
  160.079 C7H14NOS+ 1 160.0791 -0.26
  161.0868 C7H15NOS+ 1 161.0869 -0.23
  176.9094 C3H4Cl3S+ 1 176.9094 0.22
  201.9047 C4H3Cl3NS+ 2 201.9046 0.2
  218.9565 C6H10Cl3S+ 1 218.9563 0.96
  219.9152 C4H5Cl3NOS+ 1 219.9152 -0.11
  261.9622 C7H11Cl3NOS+ 1 261.9621 0.21
  304.0091 C10H17Cl3NOS+ 1 304.0091 0.18
PK$NUM_PEAK: 24
PK$PEAK: m/z int. rel.int.
  53.0022 13100.4 7
  53.9974 3032.2 1
  58.0651 2655.8 1
  69.0699 12034.4 6
  71.049 2699.5 1
  82.9449 7047.5 4
  86.06 1736267 999
  88.0756 2854.7 1
  104.9561 2745.6 1
  111.1168 54884.4 31
  113.0596 2201 1
  118.0321 7258.9 4
  128.107 357059.7 205
  140.9327 198266.8 114
  142.9217 689982.2 396
  159.9482 2871.3 1
  160.079 6715.9 3
  161.0868 4569.2 2
  176.9094 37239.6 21
  201.9047 17919.1 10
  218.9565 5294.6 3
  219.9152 17349.9 9
  261.9622 305496.4 175
  304.0091 461402.6 265
//