ACCESSION: MSBNK-Eawag-EQ317002
RECORD_TITLE: Mesosulfuron-methyl; LC-ESI-QFT; MS2; CE: 30; R=35000; [M+H]+
DATE: 2015.08.25
AUTHORS: Huntscha S, Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2015 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 3170

CH$NAME: Mesosulfuron-methyl
CH$NAME: 2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-4-(methanesulfonamidomethyl)benzoic acid methyl ester
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₇H₂₁N₅O₉S₂
CH$EXACT_MASS: 503.07807
CH$SMILES: O=C(Nc1nc(cc(OC)n1)OC)NS(=O)(=O)c2cc(CNS(C)(=O)=O)ccc2C(=O)OC
CH$IUPAC: InChI=1S/C17H21N5O9S2/c1-29-13-8-14(30-2)20-16(19-13)21-17(24)22-33(27,28)12-7-10(9-18-32(4,25)26)5-6-11(12)15(23)31-3/h5-8,18H,9H2,1-4H3,(H2,19,20,21,22,24)
CH$LINK: CAS 208465-21-8
CH$LINK: PUBCHEM CID:11409499
CH$LINK: INCHIKEY NIFKBBMCXCMCAO-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 9584394
CH$LINK: COMPTOX DTXSID6034712

AC$INSTRUMENT: Q Exactive Orbitrap Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 35000
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 8.9 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 504.0852
MS$FOCUSED_ION: PRECURSOR_M/Z 504.0853
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 1.9.6

PK$SPLASH: splash10-001i-0901000000-47e4ef61373b4e4a3272
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  83.0238 C3H3N2O+ 1 83.024 -2.28
  100.0393 C4H6NO2+ 1 100.0393 -0.35
  139.0499 C6H7N2O2+ 1 139.0502 -2.33
  156.0767 C6H10N3O2+ 1 156.0768 -0.47
  157.0607 C6H9N2O3+ 1 157.0608 -0.75
  162.0548 C9H8NO2+ 2 162.055 -0.77
  167.0318 C6H5N3O3+ 1 167.0325 -4.56
  182.056 C7H8N3O3+ 2 182.056 -0.32
  226.0169 C9H8NO4S+ 5 226.0169 0.2
  242.048 C2H16N3O6S2+ 5 242.0475 2.05
  291.0104 C9H11N2O5S2+ 5 291.0104 0.1
  306.0099 C10H12NO6S2+ 5 306.0101 -0.54
  316.9898 C10H9N2O6S2+ 3 316.9897 0.33
  504.085 C17H22N5O9S2+ 1 504.0853 -0.67
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  83.0238 3821999.8 9
  100.0393 645350.9 1
  139.0499 1331565.2 3
  156.0767 29484114.8 71
  157.0607 2758567.6 6
  162.0548 7264856.3 17
  167.0318 696790.9 1
  182.056 410135671.9 999
  226.0169 1034400.4 2
  242.048 6543640.4 15
  291.0104 2177047.5 5
  306.0099 49294092.3 120
  316.9898 1031136.6 2
  504.085 652509.9 1
//