ACCESSION: MSBNK-Eawag-EA013005
RECORD_TITLE: Rimsulfuron; LC-ESI-ITFT; MS2; CE: 60%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal)
AC$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$SPLASH: splash10-001i-1900000000-4bfa5c7668394984bf70
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  78.0335 C5H4N+ 1 78.0338 -4.56
  83.024 C3H3N2O+ 1 83.024 -0.23
  98.0062 C4H4NS+ 1 98.0059 3.1
  106.065 C7H8N+ 1 106.0651 -0.81
  139.0502 C6H7N2O2+ 1 139.0502 -0.32
  141.9959 C5H4NO2S+ 1 141.9957 0.95
  156.0766 C6H10N3O2+ 1 156.0768 -0.79
  157.0607 C6H9N2O3+ 1 157.0608 -0.56
  182.0559 C7H8N3O3+ 2 182.056 -0.37
  217.072 C10H17OS2+ 3 217.0715 2.06
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
  78.0335 4552.7 30
  83.024 38056.2 251
  98.0062 5630.4 37
  106.065 42421.5 280
  139.0502 30065.1 198
  141.9959 6610.8 43
  156.0766 13375.6 88
  157.0607 36448 240
  182.0559 151330.5 999
  217.072 4470.1 29
//