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MassBank Record: MSBNK-Eawag-EQ372508

Triallate; LC-ESI-QFT; MS2; CE: 150; R=35000; [M+H]+

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: MSBNK-Eawag-EQ372508
RECORD_TITLE: Triallate; LC-ESI-QFT; MS2; CE: 150; R=35000; [M+H]+
DATE: 2015.08.25
AUTHORS: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag and Thomaidis N, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2015 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 3725

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(=C(Cl)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$MASS_SPECTROMETRY: COLLISION_ENERGY 150 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 ul/min
AC$CHROMATOGRAPHY: RETENTION_TIME 15.9 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 279.1584
MS$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 1.9.6

PK$SPLASH: splash10-001i-9000000000-0781b6fc4ea043fd5704
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  53.0022 C3HO+ 1 53.0022 0.17
  53.9974 C2NO+ 1 53.9974 -0.19
  58.0651 C3H8N+ 1 58.0651 -0.1
  60.984 C2H2Cl+ 1 60.984 -0.07
  62.9632 CClO+ 1 62.9632 0.02
  65.0386 C5H5+ 1 65.0386 0.21
  68.9793 C3HS+ 1 68.9793 -0.4
  69.9871 C3H2S+ 1 69.9872 -0.75
  70.9683 C3Cl+ 1 70.9683 -0.34
  71.976 C3HCl+ 1 71.9761 -1.38
  72.9839 C3H2Cl+ 1 72.984 -0.47
  78.9403 CClS+ 1 78.9404 -0.44
  78.9945 C2H4ClO+ 1 78.9945 -0.24
  81.9371 CCl2+ 1 81.9372 -0.94
  82.9449 CHCl2+ 1 82.945 -0.62
  91.0542 C7H7+ 1 91.0542 0.26
  96.9607 C2H3Cl2+ 1 96.9606 0.39
  104.9561 C3H2ClS+ 1 104.956 0.33
  106.945 C3HCl2+ 1 106.945 -0.02
  116.906 CCl3+ 1 116.906 0
  142.9217 C3H2Cl3+ 1 142.9217 0
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
  53.0022 11610.2 6
  53.9974 1902.9 1
  58.0651 29622.5 15
  60.984 30611.4 16
  62.9632 12080 6
  65.0386 6102.7 3
  68.9793 19842.4 10
  69.9871 2707.8 1
  70.9683 2556.8 1
  71.976 4270.3 2
  72.9839 12840.9 6
  78.9403 25437.3 13
  78.9945 2508.3 1
  81.9371 2143.8 1
  82.9449 1858521.8 999
  91.0542 6012.6 3
  96.9607 19063 10
  104.9561 7387.3 3
  106.945 39838.9 21
  116.906 12848.5 6
  142.9217 4837.1 2
//

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