ACCESSION: MSBNK-Eawag-EA013055
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 NEGATIVE
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$FOCUSED_ION: BASE_PEAK 430.0488
MS$FOCUSED_ION: PRECURSOR_M/Z 430.0497
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$SPLASH: splash10-0zfr-3900000000-e2959e212408bce15cd9
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  65.0146 C3HN2- 1 65.0145 1.51
  65.9985 C3NO- 1 65.9985 -0.56
  93.0458 C5H5N2- 1 93.0458 -0.66
  94.0303 C5H4NO- 1 94.0298 4.6
  107.0126 C4HN3O- 1 107.0125 1.12
  109.0174 C5H3NO2- 1 109.0169 4.71
  122.0364 C5H4N3O- 1 122.036 3.23
  154.0625 C6H8N3O2- 1 154.0622 2.01
  157.0081 C5H5N2O2S- 2 157.0077 2.22
  157.9919 C5H4NO3S- 1 157.9917 0.9
  164.0341 C6H4N4O2- 3 164.034 1.01
  186.0226 C7H8NO3S- 3 186.023 -2.46
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  65.0146 7884.5 149
  65.9985 12946.2 244
  93.0458 15350.3 290
  94.0303 3520.2 66
  107.0126 5285.2 99
  109.0174 3668.3 69
  122.0364 10852.7 205
  154.0625 52803 999
  157.0081 14982.5 283
  157.9919 6451.7 122
  164.0341 3433.3 64
  186.0226 2973.5 56
//