ACCESSION: MSBNK-Eawag-EA013006
RECORD_TITLE: Rimsulfuron; LC-ESI-ITFT; MS2; CE: 75%; 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 130

CH$NAME: Rimsulfuron
CH$NAME: 1-(4,6-dimethoxy-2-pyrimidinyl)-3-[(3-ethylsulfonyl-2-pyridinyl)sulfonyl]urea
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₄H₁₇N₅O₇S₂
CH$EXACT_MASS: 431.0569
CH$SMILES: CCS(=O)(=O)c1cccnc1S(=O)(=O)NC(=O)Nc1nc(OC)cc(OC)n1
CH$IUPAC: InChI=1S/C14H17N5O7S2/c1-4-27(21,22)9-6-5-7-15-12(9)28(23,24)19-14(20)18-13-16-10(25-2)8-11(17-13)26-3/h5-8H,4H2,1-3H3,(H2,16,17,18,19,20)
CH$LINK: CAS 122931-48-0
CH$LINK: KEGG C10952
CH$LINK: PUBCHEM CID:91779
CH$LINK: INCHIKEY MEFOUWRMVYJCQC-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 82876
CH$LINK: COMPTOX DTXSID1032642

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 HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal)
AC$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 7.9 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 454.0471
MS$FOCUSED_ION: PRECURSOR_M/Z 432.0642
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$SPLASH: splash10-053r-5900000000-562637253b924c733291
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  78.0338 C5H4N+ 1 78.0338 0.06
  83.024 C3H3N2O+ 1 83.024 -0.11
  96.0443 C5H6NO+ 1 96.0444 -1.15
  98.0056 C4H4NS+ 1 98.0059 -3.03
  100.0392 C4H6NO2+ 1 100.0393 -1.25
  106.0651 C7H8N+ 1 106.0651 -0.05
  139.0501 C6H7N2O2+ 1 139.0502 -0.75
  156.0761 C6H10N3O2+ 1 156.0768 -4.31
  157.0608 C6H9N2O3+ 1 157.0608 0.01
  182.0558 C7H8N3O3+ 1 182.056 -1.3
  231.0854 C10H15O6+ 4 231.0863 -3.83
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  78.0338 3297.9 48
  83.024 68624.7 999
  96.0443 5917.3 86
  98.0056 6772.1 98
  100.0392 6634.6 96
  106.0651 20063.1 292
  139.0501 37858.3 551
  156.0761 4813.3 70
  157.0608 34295 499
  182.0558 35582.7 517
  231.0854 5629.1 81
//