ACCESSION: MSBNK-Athens_Univ-AU262702
RECORD_TITLE: Triallate; LC-ESI-QTOF; MS2; CE: 20 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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV
AC$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 12.775 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$FOCUSED_ION: BASE_PEAK 322.144
MS$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$SPLASH: splash10-0006-0945000000-7686998772fbf7682a0f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  128.1058 C7H14NO+ 1 128.107 -9.33
  140.9317 C3H3Cl2S+ 1 140.9327 -7.13
  141.9354 C6Cl2+ 1 141.9372 -12.39
  142.9204 C3H2Cl3+ 1 142.9217 -8.73
  143.9227 C2[13]CH2Cl3+ 1 143.9256 -20.19
  144.9178 C3H2Cl2[37]Cl+ 1 144.9193 -10.04
  145.92 CH2Cl2NOS+ 1 145.9229 -19.76
  149.0214 C6H10ClS+ 1 149.0186 18.8
  160.078 C7H14NOS+ 2 160.0791 -6.53
  176.9079 C6Cl3+ 2 176.906 10.67
  178.9048 C6Cl2[37]Cl+ 1 178.9036 6.57
  201.9041 C4H3Cl3NS+ 2 201.9046 -2.65
  203.8985 C4H3Cl2[37]ClNS+ 1 203.9022 -18.32
  219.9146 C4H5Cl3NOS+ 2 219.9152 -2.53
  220.9504 C7H5Cl2NOS+ 1 220.9463 18.28
  221.9123 C4H5Cl2[37]ClNOS+ 1 221.9128 -2.43
  261.0016 C9H16Cl3S+ 1 261.0033 -6.45
  261.9613 C7H11Cl3NOS+ 2 261.9621 -3.23
  262.9678 C6[13]CH11Cl3NOS+ 1 262.966 6.53
  263.9581 C7H11Cl2[37]ClNOS+ 1 263.9597 -6.05
  304.0087 C10H17Cl3NOS+ 1 304.0091 -1.2
  305.0112 C9[13]CH17Cl3NOS+ 1 305.013 -5.74
  306.0059 C10H17Cl2[37]ClNOS+ 1 306.0067 -2.46
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
  128.1058 3300 159
  140.9317 6876 332
  141.9354 488 23
  142.9204 20644 999
  143.9227 656 31
  144.9178 15416 746
  145.92 448 21
  149.0214 836 40
  160.078 312 15
  176.9079 1552 75
  178.9048 816 39
  201.9041 688 33
  203.8985 676 32
  219.9146 764 36
  220.9504 300 14
  221.9123 656 31
  261.0016 316 15
  261.9613 11964 578
  262.9678 872 42
  263.9581 7916 383
  304.0087 15840 766
  305.0112 1928 93
  306.0059 12932 625
//