ACCESSION: MSBNK-Eawag-EQ348755
RECORD_TITLE: Iodosulfuron-methyl; LC-ESI-QFT; MS2; CE: 75; R=35000; [M-H]-
DATE: 2015.08.26
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$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$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$CHROMATOGRAPHY: RETENTION_TIME 9.2 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 505.9636
MS$FOCUSED_ION: PRECURSOR_M/Z 505.9637
MS$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: splash10-05n0-4900000000-c4e57324074c917faeec
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
55.0302 C2H3N2- 1 55.0302 0.7
61.9707 NOS- 1 61.9706 0.84
64.0067 C3N2- 1 64.0067 0.68
65.0146 C3HN2- 1 65.0145 1.67
66.0099 C2N3- 1 66.0098 1.51
81.0333 C3H3N3- 1 81.0332 0.67
82.0412 C3H4N3- 1 82.0411 1.21
96.0569 C4H6N3- 1 96.0567 1.55
97.0408 C4H5N2O- 1 97.0407 0.86
98.036 C3H4N3O- 1 98.036 0.46
105.9607 CNO3S- 1 105.9604 2.1
106.0062 C6H2O2- 1 106.006 1.15
107.0365 C4H3N4- 1 107.0363 1.4
109.0521 C4H5N4- 1 109.052 1.19
120.0094 C6H2NO2- 1 120.0091 2.23
124.0392 C4H4N4O- 1 124.0391 0.97
125.047 C4H5N4O- 1 125.0469 0.92
126.9052 I- 1 126.905 1.41
139.0627 C5H7N4O- 1 139.0625 1.48
156.029 C4H4N4O3- 1 156.0289 0.52
180.9842 C7H3NO3S- 1 180.9839 1.59
196.9787 C7H3NO4S- 1 196.9788 -0.85
307.8888 C7H3INO3S- 1 307.8884 1.18
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
55.0302 5375542 159
61.9707 353230.6 10
64.0067 53367.3 1
65.0146 7431321.5 220
66.0099 11686268 347
81.0333 1018394.6 30
82.0412 7471066.5 221
96.0569 331731.9 9
97.0408 189224.2 5
98.036 531726.8 15
105.9607 48065.3 1
106.0062 41632.4 1
107.0365 25076214 744
109.0521 2304310.5 68
120.0094 216285.8 6
124.0392 3075849.2 91
125.047 1976816.6 58
126.9052 971788.9 28
139.0627 33627888 999
156.029 132895 3
180.9842 2128265 63
196.9787 41820.1 1
307.8888 531992.6 15
//
