ACCESSION: MSBNK-Eawag-EQ317056
RECORD_TITLE: Mesosulfuron-methyl; LC-ESI-QFT; MS2; CE: 90; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 (nominal)
AC$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: splash10-03xr-9210000000-fc2379ec7b5ce4cd992e
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
61.9705 NOS- 1 61.9706 -1.26
63.9624 O2S- 1 63.9624 -1.08
65.0144 C3HN2- 1 65.0145 -1.26
65.9985 C3NO- 1 65.9985 -1.17
75.024 C6H3- 1 75.024 -0.05
78.9733 HNO2S- 1 78.9733 0.03
78.9859 CH3O2S- 1 78.9859 -0.18
82.0172 C3H2N2O- 1 82.0173 -0.75
89.0271 C6H3N- 1 89.0271 0.14
90.0098 C4N3- 1 90.0098 0.44
93.9968 CH4NO2S- 1 93.9968 0.18
97.0408 C4H5N2O- 1 97.0407 0.66
102.0348 C7H4N- 1 102.0349 -1.01
105.9604 CNO3S- 1 105.9604 -0.07
107.0125 C4HN3O- 1 107.0125 -0.1
108.0203 C4H2N3O- 1 108.0203 -0.42
109.0282 C4H3N3O- 1 109.0282 0
116.0142 C7H2NO- 1 116.0142 -0.06
116.0376 C7H4N2- 1 116.038 -3.07
117.022 C7H3NO- 1 117.022 -0.36
118.0297 C7H4NO- 1 118.0298 -0.82
120.0091 C6H2NO2- 1 120.0091 0.07
120.0453 C7H6NO- 1 120.0455 -1.39
122.036 C5H4N3O- 1 122.036 0.28
124.0514 C5H6N3O- 1 124.0516 -2.22
139.0387 C5H5N3O2- 1 139.0387 -0.04
145.0405 C8H5N2O- 2 145.0407 -1.84
146.0247 C8H4NO2- 2 146.0248 -0.63
154.0621 C6H8N3O2- 1 154.0622 -0.58
180.9839 C7H3NO3S- 2 180.9839 0.15
181.9917 C7H4NO3S- 2 181.9917 -0.32
194.9996 C8H5NO3S- 3 194.9996 0.19
209.0026 C8H5N2O3S- 4 209.0026 -0.22
211.0183 C8H7N2O3S- 5 211.0183 0.3
PK$NUM_PEAK: 34
PK$PEAK: m/z int. rel.int.
61.9705 1409618.6 140
63.9624 10019967.8 999
65.0144 1560884.9 155
65.9985 4371898.2 435
75.024 155915.9 15
78.9733 568445 56
78.9859 2946463.9 293
82.0172 131982.6 13
89.0271 34586.8 3
90.0098 283867.3 28
93.9968 700102.2 69
97.0408 35034.1 3
102.0348 111522.6 11
105.9604 257381.6 25
107.0125 2141906.2 213
108.0203 116109.7 11
109.0282 25647.4 2
116.0142 47295.1 4
116.0376 19924.4 1
117.022 29139.1 2
118.0297 117497.7 11
120.0091 40037.6 3
120.0453 28881.7 2
122.036 1212910 120
124.0514 41191.6 4
139.0387 545920.2 54
145.0405 99652.5 9
146.0247 24361 2
154.0621 260798.5 26
180.9839 693884.1 69
181.9917 90987.2 9
194.9996 409313.8 40
209.0026 3289134.5 327
211.0183 62681.4 6
//
