ACCESSION: MSBNK-Eawag-EQ317004
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 POSITIVE
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$FOCUSED_ION: BASE_PEAK 504.0852
MS$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-3900000000-c735a2fc55ba73f41fe0
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
56.0133 C2H2NO+ 1 56.0131 3.21
57.0449 C2H5N2+ 1 57.0447 2.9
58.0288 C2H4NO+ 1 58.0287 1.55
68.0131 C3H2NO+ 1 68.0131 0.59
68.9971 C3HO2+ 1 68.9971 -0.23
69.008 C2HN2O+ 1 69.0083 -4.48
71.0604 C3H7N2+ 1 71.0604 -0.21
72.0444 C3H6NO+ 1 72.0444 0.41
77.0386 C6H5+ 1 77.0386 -0.22
78.9848 CH3O2S+ 1 78.9848 -0.34
79.0542 C6H7+ 1 79.0542 -0.72
81.0447 C4H5N2+ 1 81.0447 -0.67
82.0287 C4H4NO+ 1 82.0287 -0.25
83.0239 C3H3N2O+ 1 83.024 -0.59
89.0385 C7H5+ 1 89.0386 -0.97
91.054 C7H7+ 1 91.0542 -2.38
92.0255 C6H4O+ 1 92.0257 -2.13
93.0082 C4HN2O+ 1 93.0083 -1.17
95.0492 C6H7O+ 1 95.0491 0.2
100.0393 C4H6NO2+ 1 100.0393 -0.45
104.0494 C7H6N+ 1 104.0495 -0.44
105.0334 C7H5O+ 1 105.0335 -0.96
105.0447 C6H5N2+ 1 105.0447 -0.33
106.0399 C5H4N3+ 1 106.04 -0.5
106.065 C7H8N+ 1 106.0651 -0.71
107.024 C5H3N2O+ 1 107.024 -0.18
107.0491 C7H7O+ 1 107.0491 -0.48
109.0396 C5H5N2O+ 1 109.0396 -0.73
110.0237 C5H4NO2+ 1 110.0237 0.59
111.0426 C4H5N3O+ 1 111.0427 -0.84
112.0505 C4H6N3O+ 1 112.0505 -0.25
113.0584 C4H7N3O+ 1 113.0584 0.32
114.055 C5H8NO2+ 1 114.055 0.31
117.0445 C7H5N2+ 1 117.0447 -1.75
118.0286 C7H4NO+ 1 118.0287 -1.27
119.0365 C7H5NO+ 1 119.0366 -0.88
119.0604 C7H7N2+ 1 119.0604 -0.04
124.0504 C5H6N3O+ 1 124.0505 -0.79
125.0345 C5H5N2O2+ 1 125.0346 -0.59
126.0186 C5H4NO3+ 1 126.0186 0.4
127.0501 C5H7N2O2+ 1 127.0502 -0.98
132.0444 C8H6NO+ 1 132.0444 0.38
133.0523 C8H7NO+ 1 133.0522 1.01
134.0599 C8H8NO+ 2 134.06 -0.75
135.044 C8H7O2+ 2 135.0441 -0.71
138.0299 C5H4N3O2+ 1 138.0298 0.34
138.0663 C6H8N3O+ 1 138.0662 0.59
139.0501 C6H7N2O2+ 1 139.0502 -0.82
140.0454 C5H6N3O2+ 1 140.0455 -0.52
141.0531 C5H7N3O2+ 1 141.0533 -0.98
145.0396 C8H5N2O+ 2 145.0396 -0.41
146.0234 C8H4NO2+ 2 146.0237 -1.81
147.0308 C8H5NO2+ 3 147.0315 -4.49
147.0552 C8H7N2O+ 2 147.0553 -0.74
148.0391 C8H6NO2+ 2 148.0393 -1.11
150.0297 C6H4N3O2+ 1 150.0298 -1.02
156.0767 C6H10N3O2+ 1 156.0768 -0.08
157.0607 C6H9N2O3+ 1 157.0608 -0.56
162.0548 C9H8NO2+ 2 162.055 -0.77
166.0246 C6H4N3O3+ 1 166.0247 -1.01
167.0322 C6H5N3O3+ 1 167.0325 -1.93
173.0344 C9H5N2O2+ 3 173.0346 -0.72
182.056 C7H8N3O3+ 2 182.056 -0.04
196.0058 H10N3O5S2+ 4 196.0056 0.98
196.9899 H9N2O6S2+ 2 196.9897 1.5
211.0175 C8H7N2O3S+ 6 211.0172 1.33
226.0169 C9H8NO4S+ 5 226.0169 0.24
242.0481 C2H16N3O6S2+ 5 242.0475 2.51
PK$NUM_PEAK: 68
PK$PEAK: m/z int. rel.int.
56.0133 406970.9 3
57.0449 1744265.6 13
58.0288 666331 5
68.0131 1412417.4 11
68.9971 1674133.3 13
69.008 145143.6 1
71.0604 3945646.2 30
72.0444 713678.4 5
77.0386 517949.3 4
78.9848 488170.7 3
79.0542 2260422.8 17
81.0447 1058629.4 8
82.0287 3222459 25
83.0239 103432045.4 808
89.0385 161742.2 1
91.054 265500.8 2
92.0255 137042.1 1
93.0082 2440138.9 19
95.0492 502097.5 3
100.0393 13001452.9 101
104.0494 5448613.5 42
105.0334 515238.7 4
105.0447 466597.8 3
106.0399 189277.1 1
106.065 2143757.1 16
107.024 861757.2 6
107.0491 840086.7 6
109.0396 803994.5 6
110.0237 130948 1
111.0426 204744.5 1
112.0505 197356.3 1
113.0584 211095.9 1
114.055 412877.7 3
117.0445 365988.7 2
118.0286 466797.4 3
119.0365 1063734.1 8
119.0604 368300.7 2
124.0504 2125352.7 16
125.0345 623792.3 4
126.0186 1033944.4 8
127.0501 576505.1 4
132.0444 2060359.6 16
133.0523 152910.3 1
134.0599 1420085.8 11
135.044 3429989.4 26
138.0299 162590.9 1
138.0663 906602.7 7
139.0501 37567031.8 293
140.0454 446767 3
141.0531 1400925.8 10
145.0396 151650.1 1
146.0234 343470.8 2
147.0308 170882.7 1
147.0552 2142683.2 16
148.0391 786228.4 6
150.0297 1346554.5 10
156.0767 12799723.5 100
157.0607 73231678.4 572
162.0548 46558913.2 363
166.0246 340721.5 2
167.0322 1152512.9 9
173.0344 2205366.5 17
182.056 127861529.5 999
196.0058 301636.5 2
196.9899 437648 3
211.0175 422970.8 3
226.0169 630207.1 4
242.0481 507644.5 3
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