ACCESSION: MSBNK-Eawag-EQ348709
RECORD_TITLE: Iodosulfuron-methyl; LC-ESI-QFT; MS2; CE: 180; R=35000; [M+H]+
DATE: 2015.08.25
AUTHORS: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag and Thomaidis N, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2015 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 3487
CH$NAME: Iodosulfuron-methyl
CH$NAME: Methyl 4-iodo-2-(N-(4-methoxy-6-methyl-1,3,5-triazin-2-ylcarbamoyl)sulfamoyl)benzoate
CH$NAME: Methyl 4-iodo-2-[(4-methoxy-6-methyl-1,3,5-triazin-2-yl)carbamoylsulfamoyl]benzoate
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C14H14IN5O6S
CH$EXACT_MASS: 506.97095
CH$SMILES: Cc2nc(NC(=O)NS(=O)(=O)c1cc(I)ccc1C(=O)OC)nc(OC)n2
CH$IUPAC: InChI=1S/C14H14IN5O6S/c1-7-16-12(19-14(17-7)26-3)18-13(22)20-27(23,24)10-6-8(15)4-5-9(10)11(21)25-2/h4-6H,1-3H3,(H2,16,17,18,19,20,22)
CH$LINK: CAS
144550-36-7
CH$LINK: PUBCHEM
CID:11027582
CH$LINK: INCHIKEY
VWGAYSCWLXQJBQ-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
9202762
CH$LINK: COMPTOX
DTXSID1043968
AC$INSTRUMENT: Q Exactive Plus 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 180 (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$CHROMATOGRAPHY: RETENTION_TIME 9.3 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 507.9772
MS$FOCUSED_ION: PRECURSOR_M/Z 507.9782
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
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: splash10-02t9-9000000000-b51503f159ee4412945e
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0152 C4H2+ 1 50.0151 1.37
51.023 C4H3+ 1 51.0229 0.85
52.0182 C3H2N+ 1 52.0182 0.86
52.0308 C4H4+ 1 52.0308 1.12
53.0022 C3HO+ 1 53.0022 0.92
53.0386 C4H5+ 1 53.0386 0.44
53.9975 C2NO+ 1 53.9974 0.55
55.0291 C2H3N2+ 1 55.0291 -0.08
56.0131 C2H2NO+ 1 56.0131 0.18
56.0495 C3H6N+ 1 56.0495 0.79
57.0448 C2H5N2+ 1 57.0447 0.62
58.0288 C2H4NO+ 1 58.0287 0.69
61.0073 C5H+ 1 61.0073 0.55
62.0151 C5H2+ 1 62.0151 0.62
63.023 C5H3+ 1 63.0229 0.53
64.0183 C4H2N+ 1 64.0182 1.79
64.0308 C5H4+ 1 64.0308 0.76
65.0022 C4HO+ 1 65.0022 0.45
65.0261 C4H3N+ 1 65.026 1.07
65.0387 C5H5+ 1 65.0386 1.59
66.0086 C2N3+ 1 66.0087 -1.42
66.0101 C4H2O+ 1 66.01 1.12
67.0291 C3H3N2+ 1 67.0291 -0.07
68.0243 C2H2N3+ 1 68.0243 0.39
69.0083 C2HN2O+ 1 69.0083 0.16
69.9923 C2NO2+ 1 69.9924 -0.5
74.0151 C6H2+ 1 74.0151 -0.02
75.0103 C5HN+ 1 75.0104 -0.14
75.0229 C6H3+ 1 75.0229 0.05
76.0307 C6H4+ 1 76.0308 -0.15
77.0022 C5HO+ 1 77.0022 -0.14
77.0135 C4HN2+ 1 77.0134 0.98
77.0385 C6H5+ 1 77.0386 -0.6
78.0101 C5H2O+ 1 78.01 1.33
78.0463 C6H6+ 1 78.0464 -0.79
79.0178 C5H3O+ 1 79.0178 -0.01
81.0334 C5H5O+ 1 81.0335 -0.76
83.024 C3H3N2O+ 1 83.024 0.01
87.0103 C6HN+ 1 87.0104 -0.92
88.0182 C6H2N+ 1 88.0182 0.28
89.026 C6H3N+ 1 89.026 0.22
89.0387 C7H5+ 1 89.0386 1.05
90.034 C6H4N+ 1 90.0338 1.38
91.0179 C6H3O+ 1 91.0178 0.76
91.0416 C6H5N+ 1 91.0417 -0.23
94.0036 C3N3O+ 1 94.0036 0.34
95.0491 C6H7O+ 1 95.0491 -0.54
99.0102 C7HN+ 1 99.0104 -1.62
101.0262 C7H3N+ 1 101.026 1.48
105.0336 C7H5O+ 1 105.0335 0.66
105.0448 C6H5N2+ 1 105.0447 0.62
126.9039 I+ 1 126.9039 -0.27
140.9195 CH2I+ 1 140.9196 -0.39
164.9196 C3H2I+ 1 164.9196 -0.09
PK$NUM_PEAK: 54
PK$PEAK: m/z int. rel.int.
50.0152 6322324 190
51.023 910071.3 27
52.0182 381277.8 11
52.0308 265155 8
53.0022 1657516.6 50
53.0386 118881.5 3
53.9975 153859.7 4
55.0291 139905.8 4
56.0131 353861.4 10
56.0495 3054874.2 92
57.0448 635678.7 19
58.0288 2500285.8 75
61.0073 3928618.2 118
62.0151 11570263 349
63.023 9776226 295
64.0183 56296.5 1
64.0308 192336.2 5
65.0022 855797.9 25
65.0261 51885 1
65.0387 224880.2 6
66.0086 234399.2 7
66.0101 176508.9 5
67.0291 350174.7 10
68.0243 781754.9 23
69.0083 33088330 999
69.9923 142124 4
74.0151 1753124.5 52
75.0103 1763203.4 53
75.0229 956707.7 28
76.0307 2293527 69
77.0022 124706.3 3
77.0135 66349 2
77.0385 184910.5 5
78.0101 239856 7
78.0463 177486.9 5
79.0178 485357.4 14
81.0334 60002.4 1
83.024 490261.9 14
87.0103 225559.3 6
88.0182 1542405 46
89.026 414240.6 12
89.0387 40470.9 1
90.034 37951.6 1
91.0179 307194.5 9
91.0416 66404.2 2
94.0036 171285.3 5
95.0491 183412.5 5
99.0102 44260.9 1
101.0262 73371.6 2
105.0336 39244.6 1
105.0448 47007.2 1
126.9039 163191.9 4
140.9195 119036.6 3
164.9196 125677.8 3
//
