ACCESSION: MSBNK-Eawag-EQ317054
RECORD_TITLE: Mesosulfuron-methyl; LC-ESI-QFT; MS2; CE: 60; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 (nominal)
AC$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: splash10-06tr-7590000000-6efcf41941de9b955a3d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
61.9705 NOS- 1 61.9706 -1.26
63.9624 O2S- 1 63.9624 -1.23
65.0144 C3HN2- 1 65.0145 -1.1
65.9985 C3NO- 1 65.9985 -1.02
75.024 C6H3- 1 75.024 -0.72
78.9859 CH3O2S- 1 78.9859 -0.05
82.0173 C3H2N2O- 1 82.0173 -0.02
90.0098 C4N3- 1 90.0098 -0.01
92.0505 C6H6N- 1 92.0506 -1.12
93.9968 CH4NO2S- 1 93.9968 0.08
97.0407 C4H5N2O- 1 97.0407 -0.68
102.0349 C7H4N- 1 102.0349 -0.03
105.9604 CNO3S- 1 105.9604 0.02
107.0125 C4HN3O- 1 107.0125 0
108.0202 C4H2N3O- 1 108.0203 -1.34
116.0141 C7H2NO- 1 116.0142 -0.84
117.0219 C7H3NO- 1 117.022 -1.05
118.0299 C7H4NO- 1 118.0298 0.45
120.0092 C6H2NO2- 1 120.0091 0.73
120.0455 C7H6NO- 1 120.0455 0.02
122.036 C5H4N3O- 1 122.036 0.28
124.0516 C5H6N3O- 1 124.0516 -0.29
132.0455 C8H6NO- 1 132.0455 0.47
139.0387 C5H5N3O2- 1 139.0387 -0.18
143.0253 C8H3N2O- 2 143.0251 1.77
145.0407 C8H5N2O- 2 145.0407 -0.53
146.0248 C8H4NO2- 3 146.0248 0.33
148.0404 C8H6NO2- 2 148.0404 0.05
154.0622 C6H8N3O2- 1 154.0622 0
159.0325 C9H5NO2- 3 159.0326 -0.48
160.0402 C9H6NO2- 2 160.0404 -1.26
176.0353 C9H6NO3- 3 176.0353 -0.15
180.984 C7H3NO3S- 2 180.9839 0.48
182.0282 C8H8NO2S- 3 182.0281 0.42
194.9994 C8H5NO3S- 3 194.9996 -0.78
201.0307 C10H5N2O3- 3 201.0306 0.72
204.0301 C10H6NO4- 3 204.0302 -0.4
209.0026 C8H5N2O3S- 4 209.0026 0.02
210.0105 C8H6N2O3S- 5 210.0105 -0.01
211.0182 C8H7N2O3S- 5 211.0183 -0.32
236.9976 C9H5N2O4S- 5 236.9976 0.33
239.9973 C9H6NO5S- 5 239.9972 0.18
264.9926 C10H5N2O5S- 4 264.9925 0.36
267.0082 C10H7N2O5S- 5 267.0081 0.28
269.0236 C10H9N2O5S- 6 269.0238 -0.62
288.9959 C9H9N2O5S2- 5 288.9958 0.25
PK$NUM_PEAK: 47
PK$PEAK: m/z int. rel.int.
61.9705 3049528.9 323
63.9624 6075003.7 644
65.0144 1882522.3 199
65.9985 1558962.8 165
75.024 35678.1 3
78.9859 7097466.6 752
82.0173 190475.1 20
90.0098 265909.9 28
92.0505 113190.5 12
93.9968 923509.8 97
97.0407 215359.4 22
102.0349 220401.1 23
105.9604 2413182.6 255
107.0125 1243605.2 131
108.0202 36437.7 3
116.0141 36004.1 3
117.0219 58258.2 6
118.0299 114850 12
120.0092 27674.2 2
120.0455 42782.6 4
122.036 2556237.8 271
124.0516 364103.7 38
132.0455 33183 3
139.0387 1428576.6 151
143.0253 48288 5
145.0407 319452.3 33
146.0248 52180.8 5
148.0404 57340 6
154.0622 4328052.8 459
159.0325 40822.8 4
160.0402 29404.5 3
176.0353 115173.3 12
180.984 521316.2 55
181.9921 165228.2669 17
182.0282 758429.7 80
194.9994 658582.6 69
201.0307 106611.8 11
204.0301 258612.7 27
209.0026 5251842.4 557
210.0105 485367.1 51
211.0182 486664.7 51
236.9976 105149.4 11
239.9973 9418839.5 999
264.9926 1018849 108
267.0082 3352965.3 355
269.0236 216084.9 22
288.9959 3485405.9 369
//
