ACCESSION: MSBNK-Eawag-EA013010
RECORD_TITLE: Rimsulfuron; LC-ESI-ITFT; MS2; CE: 45%; R=15000; [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$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
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$SPLASH: splash10-001i-0900000000-cef68519263143ba6b9f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  83.0239 C3H3N2O+ 1 83.024 -0.59
  106.065 C7H8N+ 1 106.0651 -1
  139.0501 C6H7N2O2+ 1 139.0502 -0.82
  141.9954 C5H4NO2S+ 1 141.9957 -2.15
  156.0767 C6H10N3O2+ 1 156.0768 -0.34
  157.0604 C6H9N2O3+ 1 157.0608 -2.41
  181.0721 C7H9N4O2+ 3 181.072 0.82
  182.0558 C7H8N3O3+ 1 182.056 -1.25
  217.0716 C10H17OS2+ 3 217.0715 0.08
  231.0871 C10H15O6+ 2 231.0863 3.44
  325.0968 C13H17N4O4S+ 1 325.0965 0.85
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  83.0239 5483.2 33
  106.065 28598.2 175
  139.0501 3645 22
  141.9954 5844.1 35
  156.0767 11620.3 71
  157.0604 4772.9 29
  181.0721 3226.8 19
  182.0558 162390.6 999
  217.0716 3755.1 23
  231.0871 3919.8 24
  325.0968 6065.5 37
//