ACCESSION: MSBNK-Eawag-EA274001
RECORD_TITLE: Tritosulfuron; LC-ESI-ITFT; MS2; CE: 35%; R=7500; [M+H]+
DATE: 2014.01.14
AUTHORS: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2012 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 2740

CH$NAME: Tritosulfuron
CH$NAME: N-{[4-methoxy-6-(trifluoromethyl)-1,3,5-triazin-2-yl]carbamoyl}-2-(trifluoromethyl)benzenesulfonamide
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₃H₉F₆N₅O₄S
CH$EXACT_MASS: 445.0279
CH$SMILES: c1c(S(=O)(=O)NC(Nc2nc(nc(n2)C(F)(F)F)OC)=O)c(C(F)(F)F)ccc1
CH$IUPAC: InChI=1S/C13H9F6N5O4S/c1-28-11-21-8(13(17,18)19)20-9(23-11)22-10(25)24-29(26,27)7-5-3-2-4-6(7)12(14,15)16/h2-5H,1H3,(H2,20,21,22,23,24,25)
CH$LINK: CAS 142469-14-5
CH$LINK: PUBCHEM CID:11657899
CH$LINK: INCHIKEY KVEQCVKVIFQSGC-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 9832635
CH$LINK: COMPTOX DTXSID9057975

AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 35 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 7500
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$FOCUSED_ION: BASE_PEAK 446.0345
MS$FOCUSED_ION: PRECURSOR_M/Z 446.0352
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 1.3.1

PK$SPLASH: splash10-00dj-0790000000-be5e3d072a2099566934
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  127.0479 C3H6F3N2+ 1 127.0478 1.42
  145.026 C7H4F3+ 2 145.026 0.47
  164.007 C9H2F2O+ 3 164.0068 1.08
  175.0425 C2H10FN3O3S+ 4 175.0421 1.87
  195.0489 C5H6F3N4O+ 2 195.0488 0.2
  201.0218 C6H3F2N4O2+ 5 201.0219 -0.44
  208.9879 C7H4F3O2S+ 4 208.9879 0.38
  220.0436 C11H6F2N2O+ 7 220.0443 -3.23
  221.028 C6H4F3N4O2+ 7 221.0281 -0.21
  363.0165 C12H7F4N4O3S+ 3 363.017 -1.27
  403.0295 C12H9F6N4O3S+ 1 403.0294 0.23
  426.0288 C13H9F5N5O4S+ 1 426.029 -0.52
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  127.0479 39108.8 3
  145.026 70270.6 6
  164.007 37710.6 3
  175.0425 69212.4 6
  195.0489 9133875.3 819
  201.0218 99464.9 8
  208.9879 208042.3 18
  220.0436 73079.5 6
  221.028 11137814.6 999
  363.0165 14672.8 1
  403.0295 730932.7 65
  426.0288 147034.2 13
//