ACCESSION: MSBNK-Eawag-EQ318201
RECORD_TITLE: Triflusulfuron-methyl; LC-ESI-QFT; MS2; CE: 15; R=35000; [M+H]+
DATE: 2015.08.25
AUTHORS: Huntscha S, Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2015 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 3182

CH$NAME: Triflusulfuron-methyl
CH$NAME: 2-[[4-(dimethylamino)-6-(2,2,2-trifluoroethoxy)-s-triazin-2-yl]carbamoylsulfamoyl]-3-methyl-benzoic acid methyl ester
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₇H₁₉F₃N₆O₆S
CH$EXACT_MASS: 492.10389
CH$SMILES: O=C(OC)c1cccc(c1S(=O)(=O)NC(=O)Nc2nc(nc(OCC(F)(F)F)n2)N(C)C)C
CH$IUPAC: InChI=1S/C17H19F3N6O6S/c1-9-6-5-7-10(12(27)31-4)11(9)33(29,30)25-15(28)22-13-21-14(26(2)3)24-16(23-13)32-8-17(18,19)20/h5-7H,8H2,1-4H3,(H2,21,22,23,24,25,28)
CH$LINK: CAS 126535-15-7
CH$LINK: PUBCHEM CID:92434
CH$LINK: INCHIKEY IMEVJVISCHQJRM-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 83452
CH$LINK: COMPTOX DTXSID2032502

AC$INSTRUMENT: Q Exactive Orbitrap Thermo Scientific
AC$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$MASS_SPECTROMETRY: COLLISION_ENERGY 15 (nominal)
AC$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 10.8 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 493.1108
MS$FOCUSED_ION: PRECURSOR_M/Z 493.1112
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: DEPROFILE Spline
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$SPLASH: splash10-03di-0090000000-3f599b6f2b0ec10a6fc4
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  71.0602 C3H7N2+ 1 71.0604 -2.46
  96.0554 C4H6N3+ 1 96.0556 -2.22
  213.0213 C4H8FN3O4S+ 8 213.0214 -0.31
  238.0908 C6H14N4O6+ 11 238.0908 0.1
  264.07 C10H15FNO4S+ 11 264.07 -0.09
PK$NUM_PEAK: 6
PK$PEAK: m/z int. rel.int.
  71.0602 931164 1
  96.0554 1267856.6 2
  213.0213 3210000.5 6
  238.0908 15715387 30
  264.07 517919714.5 999
  461.0847 42690213.38 82
//