ACCESSION: MSBNK-Athens_Univ-AU262706
RECORD_TITLE: Triallate; LC-ESI-QTOF; MS2; CE: Ramp 21.7-32.5 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$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 21.7-32.5 eV
AC$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 12.841 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$FOCUSED_ION: BASE_PEAK 102.1285
MS$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$SPLASH: splash10-0006-0910000000-3c721497f709cf7da3a9
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  69.0685 C5H9+ 1 69.0699 -20.45
  86.0604 C4H8NO+ 2 86.06 4.71
  128.1051 C7H14NO+ 1 128.107 -14.88
  140.9315 C3H3Cl2S+ 1 140.9327 -8.38
  142.9208 C3H2Cl3+ 1 142.9217 -5.96
  143.9229 C2[13]CH2Cl3+ 1 143.9256 -18.47
  144.9181 C3H2Cl2[37]Cl+ 1 144.9193 -7.95
  145.9201 CH2Cl2NOS+ 1 145.9229 -18.69
  149.0224 CH16Cl3O+ 1 149.0261 -24.75
  176.9071 C6Cl3+ 2 176.906 6.2
  178.9032 C6Cl2[37]Cl+ 1 178.9036 -2.33
  218.9821 C9H9Cl2S+ 1 218.9797 11.25
  221.9109 C10Cl2S+ 1 221.9092 7.67
  261.9607 C10H7Cl3NO+ 2 261.9588 7.3
  263.9575 C10H7Cl2[37]ClNO+ 1 263.9564 4.36
  304.0084 C10H17Cl3NOS+ 1 304.0091 -2.2
  306.0044 C10H17Cl2[37]ClNOS+ 1 306.0067 -7.39
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
  69.0685 420 29
  86.0604 2124 150
  128.1051 972 69
  140.9315 2100 149
  142.9208 14060 999
  143.9229 688 48
  144.9181 10156 721
  145.9201 400 28
  149.0224 1916 136
  176.9071 472 33
  178.9032 324 23
  218.9821 300 21
  221.9109 312 22
  261.9607 1596 113
  263.9575 1432 101
  304.0084 1764 125
  306.0044 1620 115
//