ACCESSION: MSBNK-Eawag-EQ317205
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 POSITIVE
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$FOCUSED_ION: BASE_PEAK 418.0141
MS$FOCUSED_ION: PRECURSOR_M/Z 418.0138
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: splash10-006x-0900000000-aca363f3934ced2b496e
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
61.9793 CHClN+ 1 61.9792 2.05
67.0291 C3H3N2+ 1 67.0291 0.08
68.0131 C3H2NO+ 1 68.0131 0.44
68.0244 C2H2N3+ 1 68.0243 0.68
68.9971 C3HO2+ 1 68.9971 -0.08
69.0447 C3H5N2+ 1 69.0447 0.08
70.0288 C3H4NO+ 1 70.0287 0.14
75.0228 C6H3+ 1 75.0229 -1.15
77.0385 C6H5+ 1 77.0386 -0.73
78.0337 C5H4N+ 1 78.0338 -0.97
79.0542 C6H7+ 1 79.0542 -0.34
81.0447 C4H5N2+ 1 81.0447 0.07
82.0287 C4H4NO+ 1 82.0287 -0.61
82.04 C3H4N3+ 1 82.04 -0.04
83.024 C3H3N2O+ 1 83.024 0.01
90.0338 C6H4N+ 1 90.0338 -0.28
94.0036 C3N3O+ 1 94.0036 -0.3
95.0239 C4H3N2O+ 1 95.024 -0.52
95.0492 C6H7O+ 2 95.0491 0.3
96.0556 C4H6N3+ 1 96.0556 -0.04
98.0236 C4H4NO2+ 1 98.0237 -0.56
98.9995 C5H4Cl+ 1 98.9996 -0.95
100.0394 C4H6NO2+ 2 100.0393 0.95
102.0339 C7H4N+ 1 102.0338 0.24
103.0417 C7H5N+ 1 103.0417 0.67
104.0495 C7H6N+ 1 104.0495 0.04
105.0447 C6H5N2+ 1 105.0447 -0.42
105.0573 C7H7N+ 1 105.0573 0.18
109.0397 C5H5N2O+ 2 109.0396 0.65
110.9995 C6H4Cl+ 1 110.9996 -0.49
112.0073 C6H5Cl+ 1 112.0074 -0.98
113.0153 C6H6Cl+ 1 113.0153 0.05
119.0365 C7H5NO+ 2 119.0366 -0.8
120.0443 C7H6NO+ 2 120.0444 -0.5
122.9996 C7H4Cl+ 1 122.9996 0.21
123.0189 C5H3N2O2+ 2 123.0189 -0.44
124.0505 C5H6N3O+ 2 124.0505 -0.23
126.0104 C6H5ClN+ 2 126.0105 -0.58
127.0183 C6H6ClN+ 2 127.0183 -0.38
127.0503 C5H7N2O2+ 2 127.0502 0.76
129.0102 C6H6ClO+ 3 129.0102 0.4
130.04 C7H4N3+ 1 130.04 0.2
137.0345 C6H5N2O2+ 2 137.0346 -0.39
138.0105 C7H5ClN+ 2 138.0105 0.12
139.0059 C3H7O4S+ 3 139.006 -0.26
139.0183 C7H6ClN+ 2 139.0183 0.16
139.0503 C6H7N2O2+ 2 139.0502 0.48
140.0261 C7H7ClN+ 2 140.0262 -0.1
146.9763 C6H5Cl2+ 1 146.9763 -0.08
151.0615 C6H7N4O+ 3 151.0614 0.42
152.0453 C6H6N3O2+ 2 152.0455 -0.87
155.0449 C6H7N2O3+ 2 155.0451 -1.22
156.0209 C7H7ClNO+ 3 156.0211 -0.76
161.9874 C6H6Cl2N+ 3 161.9872 1.23
165.0405 C6H5N4O2+ 2 165.0407 -1.1
166.0293 C8H7ClN2+ 5 166.0292 0.32
173.9872 C7H6Cl2N+ 3 173.9872 0.4
174.995 C7H7Cl2N+ 3 174.995 -0.03
179.0564 C7H7N4O2+ 2 179.0564 0.05
180.0323 C8H7ClN3+ 5 180.0323 -0.23
180.0402 C7H6N3O3+ 2 180.0404 -1.15
189.9822 C7H6Cl2NO+ 3 189.9821 0.5
192.0325 C6H10NO4S+ 5 192.0325 0.23
198.9824 C8H5Cl2N2+ 5 198.9824 -0.1
199.9903 C8H6Cl2N2+ 6 199.9903 -0.02
205.0274 C6H9N2O4S+ 7 205.0278 -1.78
207.0436 C6H11N2O4S+ 6 207.0434 0.85
304.0601 C13H11ClN5O2+ 1 304.0596 1.78
PK$NUM_PEAK: 68
PK$PEAK: m/z int. rel.int.
61.9793 350244.3 2
67.0291 539746.2 4
68.0131 386886 2
68.0244 500284.3 3
68.9971 308576.2 2
69.0447 359114.1 2
70.0288 579742.7 4
75.0228 396253.2 3
77.0385 1024575.9 7
78.0337 132422.1 1
79.0542 267481.7 2
81.0447 738158.1 5
82.0287 244376.1 1
82.04 1601524 12
83.024 656090.6 4
90.0338 289151.2 2
94.0036 1682806.5 12
95.0239 423230.1 3
95.0492 1270312.1 9
96.0556 832072.9 6
98.0236 157612.3 1
98.9995 378466.2 2
100.0394 138210.7 1
102.0339 514037.8 3
103.0417 137256.1 1
104.0495 6159983.1 46
105.0447 693144.9 5
105.0573 1788313.5 13
109.0397 1456842.6 11
110.9995 335818 2
112.0073 885568.4 6
113.0153 5157339.5 39
119.0365 142079 1
120.0443 356752.7 2
122.9996 457992.8 3
123.0189 519057.9 3
124.0505 151122.9 1
126.0104 764517.5 5
127.0183 976612 7
127.0503 251496.2 1
129.0102 645566.9 4
130.04 960581.4 7
137.0345 779985.5 5
138.0105 2671509.9 20
139.0059 1776926.8 13
139.0183 1811337.8 13
139.0503 349037.4 2
140.0261 131211399.5 999
146.9763 2034343.3 15
151.0615 344192.3 2
152.0453 269224.1 2
155.0449 336901.6 2
156.0209 399545.4 3
161.9874 531793.6 4
165.0405 607450.2 4
166.0293 265275.9 2
173.9872 14426853.4 109
174.995 65836042.4 501
179.0564 1963462.2 14
180.0323 889305.3 6
180.0402 262610.8 1
189.9822 1706511.4 12
192.0325 266291.4 2
198.9824 572729.9 4
199.9903 131919.1 1
205.0274 510581.8 3
207.0436 378179.2 2
304.0601 141772.1 1
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