ACCESSION: MSBNK-Athens_Univ-AU262705
RECORD_TITLE: Triallate; LC-ESI-QTOF; MS2; CE: 50 eV; R=35000; [M+H]+
DATE: 2019.05.30
AUTHORS: Nikiforos Alygizakis, Katerina Galani, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2019 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 2627

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$EXACT_MASS: 303.0018182
CH$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$INSTRUMENT: Bruker maXis Impact
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50 eV
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Acclaim RSLC C18 2.2um, 2.1x100mm, Thermo
AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0-1 min, 61/39 at 3 min, 0.1/99.9 at 14-16 min, 99/1 at 16.1-20 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min at 0-3 min, 400 uL/min at 14 min, 480 uL/min at 16-19 min, 200 uL/min at 19.1-20 min
AC$CHROMATOGRAPHY: RETENTION_TIME 12.784 min
AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 0.01% formic acid and 5mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.01% formic acid and 5mM ammonium formate

MS$FOCUSED_ION: BASE_PEAK 322.1437
MS$FOCUSED_ION: PRECURSOR_M/Z 304.0091
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank 2.10.1

PK$SPLASH: splash10-0006-0900000000-a6d6e532a5ffd84c5076
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  118.0332 C4H8NOS+ 3 118.0321 9.4
  140.9317 C3H3Cl2S+ 1 140.9327 -7.05
  142.9204 C3H2Cl3+ 1 142.9217 -8.58
  143.9246 C2[13]CH2Cl3+ 1 143.9256 -6.53
  144.9172 C3H2Cl2[37]Cl+ 1 144.9193 -13.89
  149.0222 C6H10ClS+ 1 149.0186 23.99
PK$NUM_PEAK: 6
PK$PEAK: m/z int. rel.int.
  118.0332 316 19
  140.9317 648 40
  142.9204 15852 999
  143.9246 728 45
  144.9172 15096 951
  149.0222 596 37
//