ACCESSION: MSBNK-Eawag-EQ318251
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 NEGATIVE
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$FOCUSED_ION: BASE_PEAK 491.0971
MS$FOCUSED_ION: PRECURSOR_M/Z 491.0966
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$SPLASH: splash10-000i-0190000000-502bc7d23e1b7d5830a0
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  68.9955 CF3- 1 68.9958 -3.02
  166.0733 C6H8N5O- 2 166.0734 -0.68
  176.0575 C3H11FNO6- 3 176.0576 -0.39
  196.0074 C8H6NO3S- 7 196.0074 -0.09
  196.064 C7H7FN5O- 5 196.064 -0.26
  216.0703 C7H8F2N5O- 8 216.0702 0.32
  236.0764 C7H9F3N5O- 9 236.0765 -0.12
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
  68.9955 284255.7 1
  166.0733 190683.3 1
  176.0575 182586.7 1
  196.0074 29024588.9 193
  196.064 1502563.6 10
  216.0703 1684296.4 11
  228.0337 1847072.747 12
  236.0764 149994920.5 999
//