ACCESSION: MSBNK-Eawag-EQ372506
RECORD_TITLE: Triallate; LC-ESI-QFT; MS2; CE: 90; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 (nominal)
AC$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$SPLASH: splash10-001i-9200000000-2c6f5a0954d5c43d5c5f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0022 C3HO+ 1 53.0022 0.36
53.9975 C2NO+ 1 53.9974 1.11
55.0542 C4H7+ 1 55.0542 -0.48
58.0651 C3H8N+ 1 58.0651 0.07
59.9903 CH2NS+ 1 59.9902 1.39
60.9839 C2H2Cl+ 1 60.984 -0.23
68.9794 C3HS+ 1 68.9793 0.18
69.0698 C5H9+ 1 69.0699 -0.68
78.9403 CClS+ 1 78.9404 -0.7
78.9946 C2H4ClO+ 1 78.9945 0.52
80.9561 CH2ClS+ 1 80.956 1.17
82.9449 CHCl2+ 1 82.945 -0.62
86.0599 C4H8NO+ 1 86.06 -1.4
91.0542 C7H7+ 1 91.0542 0.15
93.07 C7H9+ 1 93.0699 1.65
96.9607 C2H3Cl2+ 1 96.9606 0.29
104.956 C3H2ClS+ 1 104.956 0.05
106.945 C3HCl2+ 1 106.945 -0.2
118.0321 C4H8NOS+ 1 118.0321 -0.01
140.9327 C3H3Cl2S+ 1 140.9327 -0.09
142.9217 C3H2Cl3+ 1 142.9217 0.35
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
53.0022 20490.7 10
53.9975 3734.3 1
55.0542 6076.1 3
58.0651 108289.6 56
59.9903 2098.6 1
60.9839 7276.3 3
68.9794 5060.6 2
69.0698 10654.4 5
78.9403 25136.2 13
78.9946 2100.2 1
80.9561 7444.5 3
82.9449 1912902.1 999
86.0599 3462.3 1
91.0542 18495.9 9
93.07 2038.5 1
96.9607 98582.4 51
104.956 32690.1 17
106.945 10047.4 5
118.0321 12137.3 6
140.9327 15641.2 8
142.9217 670061.3 349
//
