ACCESSION: MSBNK-Eawag-EQ348708
RECORD_TITLE: Iodosulfuron-methyl; LC-ESI-QFT; MS2; CE: 150; 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 150 (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: splash10-014i-9000000000-3469cd6fd7da0c7ea610
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0152 C4H2+ 1 50.0151 1.17
51.023 C4H3+ 1 51.0229 1.05
52.0182 C3H2N+ 1 52.0182 0.47
52.0308 C4H4+ 1 52.0308 0.35
53.0022 C3HO+ 1 53.0022 1.11
53.0386 C4H5+ 1 53.0386 0.44
53.9974 C2NO+ 1 53.9974 0
54.0464 C4H6+ 1 54.0464 -0.03
55.0291 C2H3N2+ 1 55.0291 1.01
56.0131 C2H2NO+ 1 56.0131 0.36
56.0495 C3H6N+ 1 56.0495 0.79
57.0448 C2H5N2+ 1 57.0447 0.62
58.0288 C2H4NO+ 1 58.0287 0.69
61.0073 C5H+ 1 61.0073 0.55
62.0151 C5H2+ 1 62.0151 0.62
63.023 C5H3+ 1 63.0229 0.69
64.0182 C4H2N+ 1 64.0182 0.85
64.0308 C5H4+ 1 64.0308 0.29
65.0022 C4HO+ 1 65.0022 0.14
65.0261 C4H3N+ 1 65.026 1.68
65.0386 C5H5+ 1 65.0386 0.05
66.0087 C2N3+ 1 66.0087 -0.35
66.0102 C4H2O+ 1 66.01 3.09
66.0465 C5H6+ 1 66.0464 0.88
67.0291 C3H3N2+ 1 67.0291 0.83
68.0244 C2H2N3+ 1 68.0243 0.68
69.0083 C2HN2O+ 1 69.0083 0.16
69.9923 C2NO2+ 1 69.9924 -0.64
74.0151 C6H2+ 1 74.0151 -0.02
75.0104 C5HN+ 1 75.0104 -0.01
75.0229 C6H3+ 1 75.0229 -0.09
76.0307 C6H4+ 1 76.0308 -0.15
77.0135 C4HN2+ 1 77.0134 0.33
77.0385 C6H5+ 1 77.0386 -0.73
78.01 C5H2O+ 1 78.01 -0.46
78.0465 C6H6+ 1 78.0464 0.88
79.0178 C5H3O+ 1 79.0178 -0.01
79.0417 C5H5N+ 1 79.0417 0.75
81.0336 C5H5O+ 1 81.0335 0.73
83.024 C3H3N2O+ 1 83.024 0.25
87.0104 C6HN+ 1 87.0104 0.8
88.0182 C6H2N+ 1 88.0182 0.62
89.026 C6H3N+ 1 89.026 0.56
89.0385 C7H5+ 1 89.0386 -0.41
91.0179 C6H3O+ 1 91.0178 0.76
91.0416 C6H5N+ 1 91.0417 -0.23
94.0036 C3N3O+ 1 94.0036 0.34
95.0492 C6H7O+ 1 95.0491 0.41
100.0182 C7H2N+ 1 100.0182 0.65
101.0261 C7H3N+ 1 101.026 0.89
105.0334 C7H5O+ 1 105.0335 -0.58
105.045 C6H5N2+ 1 105.0447 2.34
107.0128 C6H3O2+ 1 107.0128 0.04
117.0208 C7H3NO+ 1 117.0209 -0.56
119.0128 C7H3O2+ 1 119.0128 0.62
119.024 C6H3N2O+ 1 119.024 -0.08
126.9037 I+ 1 126.9039 -1.45
140.9196 CH2I+ 1 140.9196 0.39
164.9196 C3H2I+ 1 164.9196 0.28
215.9302 C6H3IN+ 1 215.9305 -1.27
217.922 C6H3IO+ 2 217.9223 -1.49
PK$NUM_PEAK: 61
PK$PEAK: m/z int. rel.int.
50.0152 4897375 109
51.023 546942.1 12
52.0182 222885.7 4
52.0308 306615.6 6
53.0022 1270061.6 28
53.0386 275450.9 6
53.9974 128642 2
54.0464 54353.6 1
55.0291 277858.6 6
56.0131 1027111 22
56.0495 7830550.5 174
57.0448 1507145.2 33
58.0288 8631087 192
61.0073 1887687.6 42
62.0151 10696699 238
63.023 11480079 256
64.0182 54689.3 1
64.0308 459385.9 10
65.0022 720243.4 16
65.0261 106784.4 2
65.0386 148482.3 3
66.0087 193747.6 4
66.0102 230712.7 5
66.0465 74301.7 1
67.0291 569447.1 12
68.0244 957833.1 21
69.0083 44784552 999
69.9923 166638.9 3
74.0151 729516.6 16
75.0104 1908143.5 42
75.0229 610767.6 13
76.0307 6389248.5 142
77.0135 46189.3 1
77.0385 424850.4 9
78.01 142373.8 3
78.0465 810014.4 18
79.0178 492135 10
79.0417 45938 1
81.0336 311616.8 6
83.024 2374845 52
87.0104 128622.8 2
88.0182 1570632.1 35
89.026 1423314 31
89.0385 168522.1 3
91.0179 1242587.5 27
91.0416 205312.4 4
94.0036 321364.9 7
95.0492 468205.2 10
100.0182 60746.4 1
101.0261 634062.7 14
105.0334 182046.6 4
105.045 348032.6 7
107.0128 50393.9 1
117.0208 195819 4
119.0128 68190.8 1
119.024 124689.5 2
126.9037 77962.9 1
140.9196 246959.2 5
164.9196 289700.8 6
215.9302 150657.9 3
217.922 54379.9 1
//
