ACCESSION: MSBNK-CASMI_2016-SM848803
RECORD_TITLE: Triallate; LC-ESI-QFT; MS2; CE: 35 NCE; R=35000; [M+H]+
DATE: 2016.12.12
AUTHORS: Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2016 UFZ/Eawag
PUBLICATION: Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 8488

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(Cl)=C(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$MASS_SPECTROMETRY: COLLISION_ENERGY 35 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 13.774 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 384.9947
MS$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 2.3.1

PK$SPLASH: splash10-0udl-4809000000-6fc8b9e6839d1cc23063
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  53.0024 C3HO+ 1 53.0022 3.93
  58.0653 C3H8N+ 1 58.0651 2.83
  78.9404 CClS+ 1 78.9404 0.5
  80.9561 CH2ClS+ 1 80.956 0.34
  82.945 CHCl2+ 1 82.945 -0.19
  86.06 C4H8NO+ 1 86.06 -0.14
  96.9607 C2H3Cl2+ 1 96.9606 0.36
  104.956 C3H2ClS+ 1 104.956 0.02
  111.1168 C8H15+ 1 111.1168 -0.54
  118.032 C4H8NOS+ 1 118.0321 -1.1
  128.107 C7H14NO+ 1 128.107 -0.2
  140.9326 C3H3Cl2S+ 1 140.9327 -0.61
  142.9216 C3H2Cl3+ 1 142.9217 -0.14
  160.0791 C7H14NOS+ 1 160.0791 0.17
  176.9093 C3H4Cl3S+ 1 176.9094 -0.25
  201.9045 C4H3Cl3NS+ 2 201.9046 -0.58
  218.956 C6H10Cl3S+ 1 218.9563 -1.28
  219.9153 C4H5Cl3NOS+ 1 219.9152 0.32
  261.9622 C7H11Cl3NOS+ 1 261.9621 0.16
  304.0091 C10H17Cl3NOS+ 1 304.0091 -0.06
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
  53.0024 26902.3 2
  58.0653 104201.1 11
  78.9404 19371.8 2
  80.9561 9864.1 1
  82.945 645350.8 69
  86.06 4217617 457
  96.9607 70253.3 7
  104.956 36993.4 4
  111.1168 25353 2
  118.032 54537.2 5
  128.107 1452791.5 157
  140.9326 871229.6 94
  142.9216 6139770.5 665
  160.0791 58826 6
  176.9093 93565.6 10
  201.9045 31756 3
  218.956 21215.8 2
  219.9153 33392.7 3
  261.9622 713472.7 77
  304.0091 9212548 999
//