ACCESSION: MSBNK-Eawag-EQ317055
RECORD_TITLE: Mesosulfuron-methyl; LC-ESI-QFT; MS2; CE: 75; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 75 (nominal)
AC$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: splash10-08fr-9420000000-852a8bc05621e91cfd0e
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
61.9705 NOS- 1 61.9706 -1.58
63.9624 O2S- 1 63.9624 -1.23
65.0144 C3HN2- 1 65.0145 -1.1
65.9985 C3NO- 1 65.9985 -1.02
75.024 C6H3- 1 75.024 -0.05
78.9733 HNO2S- 1 78.9733 0.03
78.9859 CH3O2S- 1 78.9859 -0.05
82.0172 C3H2N2O- 1 82.0173 -0.26
89.0271 C6H3N- 1 89.0271 -0.2
90.0098 C4N3- 1 90.0098 0.44
92.0506 C6H6N- 1 92.0506 -0.25
93.9968 CH4NO2S- 1 93.9968 -0.14
97.0408 C4H5N2O- 1 97.0407 0.35
102.035 C7H4N- 1 102.0349 0.37
105.9604 CNO3S- 1 105.9604 -0.26
107.0125 C4HN3O- 1 107.0125 0.09
108.0204 C4H2N3O- 1 108.0203 1.06
109.0282 C4H3N3O- 1 109.0282 0.27
116.0381 C7H4N2- 1 116.038 0.63
117.022 C7H3NO- 1 117.022 -0.53
118.0299 C7H4NO- 1 118.0298 0.36
120.0091 C6H2NO2- 1 120.0091 -0.35
120.0454 C7H6NO- 1 120.0455 -0.56
122.036 C5H4N3O- 1 122.036 0.28
124.0515 C5H6N3O- 1 124.0516 -0.85
139.0387 C5H5N3O2- 1 139.0387 0.04
143.0252 C8H3N2O- 2 143.0251 0.73
145.0408 C8H5N2O- 3 145.0407 0.16
146.025 C8H4NO2- 2 146.0248 1.49
148.0403 C8H6NO2- 2 148.0404 -0.55
154.0622 C6H8N3O2- 1 154.0622 0.19
176.0351 C9H6NO3- 2 176.0353 -1.12
180.984 C7H3NO3S- 2 180.9839 0.43
181.9918 C7H4NO3S- 2 181.9917 0.56
182.0282 C8H8NO2S- 3 182.0281 0.2
194.9996 C8H5NO3S- 3 194.9996 0.09
201.0305 C10H5N2O3- 3 201.0306 -0.43
204.0301 C10H6NO4- 3 204.0302 -0.79
209.0026 C8H5N2O3S- 4 209.0026 -0.22
210.0107 C8H6N2O3S- 6 210.0105 1.14
211.0184 C8H7N2O3S- 5 211.0183 0.35
239.9973 C9H6NO5S- 5 239.9972 0.18
267.0082 C10H7N2O5S- 5 267.0081 0.17
288.9957 C9H9N2O5S2- 5 288.9958 -0.58
PK$NUM_PEAK: 45
PK$PEAK: m/z int. rel.int.
61.9705 2642238.6 251
63.9624 10481633.8 999
65.0144 2146801.7 204
65.9985 3402966 324
75.024 176679.2 16
78.9733 396084.1 37
78.9859 5600057.7 533
82.0172 236612.9 22
89.0271 28711.8 2
90.0098 350412.4 33
92.0506 102718.2 9
93.9968 1097557.3 104
97.0408 170555.2 16
102.035 201949.3 19
105.9604 1024076.1 97
107.0125 2186788.3 208
108.0204 192463.6 18
109.0282 25270.2 2
116.0381 27302.2 2
117.022 112085.7 10
118.0299 165134.4 15
120.0091 133011.3 12
120.0454 51396.4 4
122.036 2577577.5 245
124.0515 257989.5 24
139.0387 1394638.2 132
143.0252 32612.5 3
145.0408 184993.1 17
146.025 171811.3 16
148.0403 35758.6 3
154.0622 1608389.8 153
176.0351 93030.1 8
180.984 907412 86
181.9918 122250.1 11
182.0282 399043.1 38
194.9996 724535.2 69
201.0305 49800 4
204.0301 30325.7 2
209.0026 5846848.9 557
210.0107 93490.6 8
211.0184 310959.1 29
239.9973 1503390.3 143
264.992 184875.1637 17
267.0082 240629.5 22
288.9957 322262.1 30
//
