ACCESSION: MSBNK-Eawag-EQ372507
RECORD_TITLE: Triallate; LC-ESI-QFT; MS2; CE: 120; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 120 (nominal)
AC$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$SPLASH: splash10-001i-9000000000-f396771f24de6c90480f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0022 C3HO+ 1 53.0022 0.36
53.9974 C2NO+ 1 53.9974 -0.56
55.0541 C4H7+ 1 55.0542 -1.57
58.0651 C3H8N+ 1 58.0651 0.07
60.984 C2H2Cl+ 1 60.984 -0.07
62.9632 CClO+ 1 62.9632 -0.14
65.0386 C5H5+ 1 65.0386 -0.1
68.9793 C3HS+ 1 68.9793 -0.11
72.9839 C3H2Cl+ 1 72.984 -0.61
78.9403 CClS+ 1 78.9404 -0.44
78.9945 C2H4ClO+ 1 78.9945 0.01
80.956 CH2ClS+ 1 80.956 -0.19
82.9449 CHCl2+ 1 82.945 -0.5
91.0543 C7H7+ 1 91.0542 0.37
96.9607 C2H3Cl2+ 1 96.9606 0.29
104.956 C3H2ClS+ 1 104.956 0.14
106.945 C3HCl2+ 1 106.945 -0.02
116.9062 CCl3+ 1 116.906 1.37
118.0323 C4H8NOS+ 1 118.0321 1.34
142.9217 C3H2Cl3+ 1 142.9217 0.42
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
53.0022 12186.7 5
53.9974 2624.1 1
55.0541 2609.4 1
58.0651 63324 28
60.984 20031 9
62.9632 3640.7 1
65.0386 3792.4 1
68.9793 14846.3 6
72.9839 3870.2 1
78.9403 26082.1 11
78.9945 2829.5 1
80.956 2524 1
82.9449 2189363.5 999
91.0543 10183.8 4
96.9607 55280 25
104.956 20121.5 9
106.945 31455.1 14
116.9062 4543 2
118.0323 3543.1 1
142.9217 80358.9 36
//
