ACCESSION: MSBNK-Eawag-EQ317052
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 NEGATIVE
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$FOCUSED_ION: BASE_PEAK 502.0713
MS$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: splash10-014i-0090000000-a006edf54bd43427e6c8
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
63.9624 O2S- 1 63.9624 -1.39
65.0146 C3HN2- 1 65.0145 0.59
78.9859 CH3O2S- 1 78.9859 -0.18
93.9968 CH4NO2S- 1 93.9968 -0.56
122.036 C5H4N3O- 1 122.036 -0.13
139.0385 C5H5N3O2- 1 139.0387 -1.26
154.0622 C6H8N3O2- 1 154.0622 -0.26
160.0402 C9H6NO2- 2 160.0404 -0.95
209.0021 H9N4O5S2- 3 209.002 0.65
236.9975 C9H5N2O4S- 4 236.9976 -0.22
239.9972 C9H6NO5S- 5 239.9972 -0.15
264.9924 C10H5N2O5S- 5 264.9925 -0.4
267.0081 C10H7N2O5S- 5 267.0081 0.05
268.0156 C10H8N2O5S- 5 268.0159 -1.2
269.0236 C10H9N2O5S- 5 269.0238 -0.77
288.9958 C9H9N2O5S2- 5 288.9958 -0.2
347.0012 C11H11N2O7S2- 3 347.0013 -0.25
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
63.9624 792361 10
65.0146 114668 1
78.9859 4617255.9 61
93.9968 309127.7 4
122.036 141349.9 1
139.0385 120069.7 1
154.0622 7206033.1 95
160.0402 129454.4 1
209.0021 189326.8 2
236.9975 126956.2 1
239.9972 3886106.1 51
264.9924 383066.5 5
267.0081 75430672.4 999
268.0156 223128.1 2
269.0236 684728.8 9
288.9958 16597972.5 219
347.0012 4619072.7 61
//
