ACCESSION: MSBNK-Athens_Univ-AU262703
RECORD_TITLE: Triallate; LC-ESI-QTOF; MS2; CE: 30 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 eV
AC$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 12.774 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$FOCUSED_ION: BASE_PEAK 322.1438
MS$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$SPLASH: splash10-0006-0900000000-e548fd250846365036d8
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  140.9315 C3H3Cl2S+ 1 140.9327 -8.19
  142.9203 C3H2Cl3+ 1 142.9217 -9.23
  143.9244 C2[13]CH2Cl3+ 1 143.9256 -7.83
  144.9174 C3H2Cl2[37]Cl+ 1 144.9193 -12.65
  145.9212 CH2Cl2NOS+ 1 145.9229 -11.33
  149.0225 CH16Cl3O+ 1 149.0261 -24.06
  160.0779 C7H14NOS+ 2 160.0791 -7.01
  176.907 C6Cl3+ 2 176.906 5.88
  178.9031 C6Cl2[37]Cl+ 1 178.9036 -2.83
  219.915 C7HCl3NO+ 2 219.9118 14.47
  221.9059 C7HCl2[37]ClNO+ 1 221.9094 -15.88
  261.9608 C10H7Cl3NO+ 2 261.9588 7.91
  263.9573 C10H7Cl2[37]ClNO+ 1 263.9564 3.48
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  140.9315 5068 151
  142.9203 33456 999
  143.9244 1368 40
  144.9174 28524 851
  145.9212 604 18
  149.0225 1076 32
  160.0779 704 21
  176.907 408 12
  178.9031 456 13
  219.915 480 14
  221.9059 324 9
  261.9608 604 18
  263.9573 532 15
//