ACCESSION: MSBNK-Eawag-EQ317254
RECORD_TITLE: Metosulam; LC-ESI-QFT; MS2; CE: 60; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 (nominal)
AC$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: splash10-02t9-6900000000-184829c3a2880c58a8b1
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
55.0301 C2H3N2- 1 55.0302 -1.67
64.0066 C3N2- 1 64.0067 -0.88
65.0145 C3HN2- 1 65.0145 -0.79
65.9985 C3NO- 1 65.9985 0.04
66.0097 C2N3- 1 66.0098 -0.92
68.0016 C2N2O- 1 68.0016 -0.61
68.0141 C3H2NO- 1 68.0142 -1.28
78.0224 C4H2N2- 1 78.0223 0.43
79.0063 C4HNO- 1 79.0064 -0.79
79.0176 C3HN3- 1 79.0176 0.18
79.0302 C4H3N2- 1 79.0302 0.36
82.0173 C3H2N2O- 2 82.0173 0.96
83.0251 C3H3N2O- 1 83.0251 0.77
90.0096 C4N3- 1 90.0098 -1.67
92.0255 C4H2N3- 1 92.0254 0.64
93.0095 C4HN2O- 2 93.0094 0.69
94.0172 C4H2N2O- 1 94.0173 -0.65
95.0252 C4H3N2O- 2 95.0251 1.09
95.0365 C3H3N4- 1 95.0363 2.32
96.033 C4H4N2O- 2 96.0329 0.51
96.0442 C3H4N4- 1 96.0441 0.16
98.0248 C4H4NO2- 2 98.0248 0.18
106.0286 C4H2N4- 1 106.0285 0.62
107.0126 C4HN3O- 2 107.0125 0.37
108.0204 C4H2N3O- 2 108.0203 0.78
109.0044 C4HN2O2- 2 109.0044 0.45
110.0122 C4H2N2O2- 2 110.0122 0.13
111.0677 C4H7N4- 1 111.0676 0.63
120.0204 C5H2N3O- 2 120.0203 0.21
120.0442 C5H4N4- 1 120.0441 0.38
121.0157 C4HN4O- 2 121.0156 1.04
121.0282 C5H3N3O- 2 121.0282 0.41
122.0123 C5H2N2O2- 2 122.0122 0.85
122.036 C5H4N3O- 2 122.036 0.2
123.0201 C5H3N2O2- 2 123.02 0.89
134.0235 C5H2N4O- 2 134.0234 0.68
135.0314 C5H3N4O- 2 135.0312 0.86
136.0391 C5H4N4O- 2 136.0391 0
137.0232 C5H3N3O2- 2 137.0231 0.62
149.0469 C6H5N4O- 3 149.0469 0.31
151.026 C5H3N4O2- 2 151.0261 -0.65
163.0263 C6H3N4O2- 2 163.0261 0.93
164.0341 C6H4N4O2- 2 164.034 0.52
165.0417 C6H5N4O2- 2 165.0418 -0.6
179.0575 C7H7N4O2- 2 179.0574 0.28
203.0129 C9H4ClN4- 6 203.013 -0.43
PK$NUM_PEAK: 47
PK$PEAK: m/z int. rel.int.
55.0301 71888.7 6
64.0066 168968.9 15
65.0145 1444904.8 133
65.9985 6201746.6 572
66.0097 9835988 907
68.0016 29716.5 2
68.0141 29269 2
78.0224 1373993.4 126
79.0063 28230.1 2
79.0176 501815.6 46
79.0302 35634.5 3
82.0173 147627.1 13
83.0251 65792.2 6
90.0096 23337.5 2
92.0255 169776.3 15
93.0095 470838.4 43
94.0172 86120.4 7
95.0252 215049.9 19
95.0365 19089.4 1
96.033 34356.7 3
96.0442 155875.5 14
98.0248 287542.3 26
106.0286 22071.7 2
107.0126 1636913.8 151
108.0204 569010.8 52
109.0044 534545.7 49
110.0122 79463.3 7
111.0677 3700133.5 341
120.0204 106031.4 9
120.0442 755621.8 69
121.0157 245783.3 22
121.0282 439095 40
122.0123 1076655.7 99
122.036 66537 6
123.0201 1111180.9 102
134.0235 509045.5 46
135.0314 1178584.9 108
136.0391 403614.9 37
137.0232 75501.8 6
149.0469 254520.4 23
151.026 144532.9 13
163.0263 1152006.7 106
164.0341 10828505 999
165.0417 222286.1 20
179.0575 3982653 367
203.0129 131593.3 12
270.0195 143381.9879 13
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