ACCESSION: MSBNK-Eawag-EQ317255
RECORD_TITLE: Metosulam; LC-ESI-QFT; MS2; CE: 75; 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 3172
CH$NAME: Metosulam
CH$NAME: N-(2,6-dichloro-3-methyl-phenyl)-5,7-dimethoxy-[1,2,4]triazolo[1,5-a]pyrimidine-2-sulfonamide
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C14H13Cl2N5O4S
CH$EXACT_MASS: 417.00653
CH$SMILES: Clc1c(ccc(Cl)c1NS(=O)(=O)c2nc3nc(OC)cc(OC)n3n2)C
CH$IUPAC: InChI=1S/C14H13Cl2N5O4S/c1-7-4-5-8(15)12(11(7)16)20-26(22,23)14-18-13-17-9(24-2)6-10(25-3)21(13)19-14/h4-6,20H,1-3H3
CH$LINK: CAS
139528-85-1
CH$LINK: PUBCHEM
CID:86422
CH$LINK: INCHIKEY
VGHPMIFEKOFHHQ-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
77938
CH$LINK: COMPTOX
DTXSID9047544
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$MASS_SPECTROMETRY: COLLISION_ENERGY 75 (nominal)
AC$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 7.6 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 415.9998
MS$FOCUSED_ION: PRECURSOR_M/Z 415.9993
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: splash10-014i-9300000000-45ef62498931fcfb2f08
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
55.03 C2H3N2- 1 55.0302 -2.57
64.0066 C3N2- 1 64.0067 -0.88
65.0145 C3HN2- 1 65.0145 -0.49
65.9986 C3NO- 1 65.9985 0.35
66.0097 C2N3- 1 66.0098 -1.22
68.014 C3H2NO- 1 68.0142 -2.31
78.0224 C4H2N2- 1 78.0223 0.04
79.0176 C3HN3- 1 79.0176 0.44
79.0302 C4H3N2- 1 79.0302 -0.27
80.0255 C3H2N3- 1 80.0254 0.49
82.0172 C3H2N2O- 1 82.0173 -0.26
83.0252 C3H3N2O- 2 83.0251 1.85
90.0096 C4N3- 1 90.0098 -2.34
92.0255 C4H2N3- 1 92.0254 0.97
93.0095 C4HN2O- 1 93.0094 0.15
94.0172 C4H2N2O- 1 94.0173 -0.33
95.0251 C4H3N2O- 2 95.0251 0.57
95.0365 C3H3N4- 1 95.0363 2.11
96.0092 C4H2NO2- 2 96.0091 0.5
96.0329 C4H4N2O- 1 96.0329 -0.22
96.0441 C3H4N4- 1 96.0441 -0.47
97.052 C3H5N4- 1 97.052 0.83
98.0246 C4H4NO2- 1 98.0248 -1.24
106.0284 C4H2N4- 1 106.0285 -0.7
107.0126 C4HN3O- 2 107.0125 0.37
108.0204 C4H2N3O- 2 108.0203 0.41
109.0044 C4HN2O2- 2 109.0044 0.08
110.0122 C4H2N2O2- 2 110.0122 -0.24
111.0677 C4H7N4- 1 111.0676 0.54
120.0204 C5H2N3O- 2 120.0203 0.62
120.0442 C5H4N4- 1 120.0441 0.13
121.0044 C5HN2O2- 2 121.0044 0.49
121.0157 C4HN4O- 2 121.0156 0.96
121.0281 C5H3N3O- 2 121.0282 -0.17
122.0123 C5H2N2O2- 2 122.0122 0.77
122.0358 C5H4N3O- 1 122.036 -1.44
123.0201 C5H3N2O2- 2 123.02 0.64
134.0236 C5H2N4O- 2 134.0234 1.05
135.0313 C5H3N4O- 2 135.0312 0.63
136.0391 C5H4N4O- 2 136.0391 0
137.0229 C5H3N3O2- 2 137.0231 -1.2
149.0466 C6H5N4O- 1 149.0469 -1.97
151.0259 C5H3N4O2- 2 151.0261 -1.32
163.0263 C6H3N4O2- 2 163.0261 0.74
164.0341 C6H4N4O2- 2 164.034 0.65
165.042 C6H5N4O2- 2 165.0418 1.34
179.0575 C7H7N4O2- 2 179.0574 0.28
203.0125 C9H4ClN4- 6 203.013 -2.4
270.0186 C12H5ClN5O- 3 270.0188 -0.63
PK$NUM_PEAK: 49
PK$PEAK: m/z int. rel.int.
55.03 25806.8 1
64.0066 224881.6 12
65.0145 1805215.4 103
65.9986 8026342.9 460
66.0097 17427357.3 999
68.014 39528.4 2
78.0224 1189099.5 68
79.0176 459567.4 26
79.0302 97949.1 5
80.0255 20438.2 1
82.0172 162847.6 9
83.0252 21009.2 1
90.0096 21606.2 1
92.0255 204150.8 11
93.0095 478426.6 27
94.0172 39916 2
95.0251 170864.7 9
95.0365 18529.1 1
96.0092 25637.6 1
96.0329 22002 1
96.0441 68163.2 3
97.052 24489.6 1
98.0246 114602.5 6
106.0284 23869.4 1
107.0126 1019579.7 58
108.0204 297760.7 17
109.0044 267720 15
110.0122 145684 8
111.0677 767836 44
120.0204 130625 7
120.0442 363534.7 20
121.0044 38856.1 2
121.0157 271309.9 15
121.0281 192829.5 11
122.0123 382800.7 21
122.0358 23519 1
123.0201 828872.4 47
134.0236 378733.7 21
135.0313 1193337.9 68
136.0391 333433 19
137.0229 30383.2 1
149.0466 94058.6 5
151.0259 107133.8 6
163.0263 1404052.2 80
164.0341 3273514.4 187
165.042 153833.3 8
179.0575 479308 27
203.0125 72976.4 4
270.0186 32988.8 1
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