ACCESSION: MSBNK-Eawag-EQ317003
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 POSITIVE
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$FOCUSED_ION: BASE_PEAK 504.0852
MS$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$SPLASH: splash10-001i-0900000000-9a024ecead1271bc6e65
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  57.0449 C2H5N2+ 1 57.0447 3.6
  71.0604 C3H7N2+ 1 71.0604 -0.07
  78.9848 CH3O2S+ 1 78.9848 -0.72
  82.0286 C4H4NO+ 1 82.0287 -1.1
  83.0239 C3H3N2O+ 1 83.024 -0.59
  93.0082 C4HN2O+ 1 93.0083 -1.82
  100.0393 C4H6NO2+ 1 100.0393 -0.25
  104.0495 C7H6N+ 1 104.0495 -0.15
  106.0651 C7H8N+ 1 106.0651 0.04
  107.0239 C5H3N2O+ 1 107.024 -1.21
  124.0505 C5H6N3O+ 1 124.0505 -0.07
  125.0345 C5H5N2O2+ 1 125.0346 -0.03
  126.0186 C5H4NO3+ 1 126.0186 0.24
  132.0445 C8H6NO+ 1 132.0444 0.45
  134.0599 C8H8NO+ 2 134.06 -1.2
  135.0439 C8H7O2+ 2 135.0441 -1.01
  138.0659 C6H8N3O+ 1 138.0662 -1.87
  139.0501 C6H7N2O2+ 1 139.0502 -0.89
  141.053 C5H7N3O2+ 1 141.0533 -1.97
  147.0551 C8H7N2O+ 2 147.0553 -1.22
  150.0296 C6H4N3O2+ 1 150.0298 -1.48
  156.0767 C6H10N3O2+ 1 156.0768 -0.08
  157.0607 C6H9N2O3+ 1 157.0608 -0.5
  162.0548 C9H8NO2+ 2 162.055 -0.65
  167.0322 C6H5N3O3+ 1 167.0325 -1.93
  173.0346 C9H5N2O2+ 3 173.0346 0.38
  182.056 C7H8N3O3+ 2 182.056 -0.15
  196.0059 H10N3O5S2+ 4 196.0056 1.38
  211.0173 C8H7N2O3S+ 6 211.0172 0.71
  226.0166 C9H8NO4S+ 4 226.0169 -0.91
  242.0481 C2H16N3O6S2+ 4 242.0475 2.38
  291.0104 C9H11N2O5S2+ 5 291.0104 0
  306.0099 C10H12NO6S2+ 5 306.0101 -0.54
  316.9901 C10H9N2O6S2+ 3 316.9897 1.28
PK$NUM_PEAK: 34
PK$PEAK: m/z int. rel.int.
  57.0449 799118.9 2
  71.0604 702880.3 2
  78.9848 526975.1 1
  82.0286 795704.2 2
  83.0239 40020265 119
  93.0082 395294.5 1
  100.0393 6411488.3 19
  104.0495 511638.4 1
  106.0651 502709.3 1
  107.0239 370024.2 1
  124.0505 609726.5 1
  125.0345 692572.7 2
  126.0186 679862.2 2
  132.0445 994420.7 2
  134.0599 656374.6 1
  135.0439 542427.8 1
  138.0659 588378 1
  139.0501 12992573.4 38
  141.053 659693 1
  147.0551 746160.4 2
  150.0296 1032514.2 3
  156.0767 26742245 79
  157.0607 34947418.8 104
  162.0548 48774779.3 145
  167.0322 550001.8 1
  173.0346 1319228.5 3
  182.056 335665328.5 999
  196.0059 469409.5 1
  211.0173 753879.8 2
  226.0166 3090744.5 9
  242.0481 8650100.8 25
  291.0104 1587117.5 4
  306.0099 8904989.5 26
  316.9901 403286.1 1
//