ACCESSION: MSBNK-Eawag-EQ317053
RECORD_TITLE: Mesosulfuron-methyl; LC-ESI-QFT; MS2; CE: 45; 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 NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 (nominal)
AC$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$FOCUSED_ION: BASE_PEAK 502.0713
MS$FOCUSED_ION: PRECURSOR_M/Z 502.0708
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$SPLASH: splash10-00kr-2290000000-5f7b483fe96ba49dd2ee
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  61.9705 NOS- 1 61.9706 -1.75
  63.9624 O2S- 1 63.9624 -1.39
  65.0144 C3HN2- 1 65.0145 -1.41
  65.9985 C3NO- 1 65.9985 -1.32
  78.9859 CH3O2S- 1 78.9859 -0.18
  82.0173 C3H2N2O- 1 82.0173 0.47
  90.0097 C4N3- 1 90.0098 -0.34
  92.0504 C6H6N- 1 92.0506 -1.44
  93.9968 CH4NO2S- 1 93.9968 -0.24
  97.0408 C4H5N2O- 1 97.0407 0.45
  102.0348 C7H4N- 1 102.0349 -0.81
  105.9604 CNO3S- 1 105.9604 -0.26
  107.0125 C4HN3O- 1 107.0125 -0.19
  120.0456 C7H6NO- 1 120.0455 0.85
  122.036 C5H4N3O- 1 122.036 0.37
  124.0515 C5H6N3O- 1 124.0516 -0.93
  132.0453 C8H6NO- 2 132.0455 -1.49
  139.0387 C5H5N3O2- 1 139.0387 -0.4
  145.0408 C8H5N2O- 3 145.0407 0.16
  148.0405 C8H6NO2- 1 148.0404 1
  154.0622 C6H8N3O2- 1 154.0622 -0.13
  159.0324 C9H5NO2- 2 159.0326 -1.24
  160.0405 C9H6NO2- 3 160.0404 0.92
  176.0352 C9H6NO3- 3 176.0353 -0.55
  180.9838 C7H3NO3S- 2 180.9839 -0.51
  181.9919 C7H4NO3S- 2 181.9917 0.67
  182.0282 C8H8NO2S- 3 182.0281 0.2
  204.0303 C10H6NO4- 3 204.0302 0.19
  209.0027 C8H5N2O3S- 4 209.0026 0.21
  210.0104 C8H6N2O3S- 5 210.0105 -0.34
  211.0183 C8H7N2O3S- 5 211.0183 0.21
  236.9974 C9H5N2O4S- 4 236.9976 -0.55
  239.9973 C9H6NO5S- 5 239.9972 0.14
  264.9927 C10H5N2O5S- 4 264.9925 0.73
  267.0082 C10H7N2O5S- 5 267.0081 0.28
  269.0236 C10H9N2O5S- 6 269.0238 -0.47
  288.9959 C9H9N2O5S2- 5 288.9958 0.05
PK$NUM_PEAK: 37
PK$PEAK: m/z int. rel.int.
  61.9705 1509018.4 46
  63.9624 3509526.9 108
  65.0144 967035.9 29
  65.9985 486417.7 15
  78.9859 9250917.7 286
  82.0173 35204.7 1
  90.0097 155841.5 4
  92.0504 108026.1 3
  93.9968 796003.1 24
  97.0408 152420.3 4
  102.0348 128689.2 3
  105.9604 3400138.4 105
  107.0125 507651.1 15
  120.0456 40646.1 1
  122.036 1304419.5 40
  124.0515 291358 9
  132.0453 45264.8 1
  139.0387 884463.3 27
  145.0408 389324.1 12
  148.0405 45759.3 1
  154.0622 8728888.6 270
  159.0324 165595.7 5
  160.0405 105463.6 3
  176.0352 228334.9 7
  180.9838 152318.5 4
  181.9919 43244.2 1
  182.0282 283251.2 8
  204.0303 455259.2 14
  209.0027 1772381.8 54
  210.0104 440140.6 13
  211.0183 326887.2 10
  236.9974 170714.6 5
  239.9973 21895569.9 678
  264.9927 2246757.9 69
  267.0082 32250700.9 999
  269.0236 758271.7 23
  288.9959 13041942.3 403
//