ACCESSION: MSBNK-Eawag-EQ317256
RECORD_TITLE: Metosulam; LC-ESI-QFT; MS2; CE: 90; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 (nominal)
AC$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-9100000000-564193de3dcd6f5d0202
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
55.0301 C2H3N2- 1 55.0302 -1.48
64.0067 C3N2- 1 64.0067 -0.57
65.0145 C3HN2- 1 65.0145 -0.18
65.9986 C3NO- 1 65.9985 1.25
66.0097 C2N3- 1 66.0098 -1.22
68.014 C3H2NO- 1 68.0142 -2.46
78.0224 C4H2N2- 1 78.0223 0.56
79.0177 C3HN3- 1 79.0176 0.69
79.0302 C4H3N2- 1 79.0302 0.11
82.0172 C3H2N2O- 1 82.0173 -0.87
92.0255 C4H2N3- 1 92.0254 0.43
93.0095 C4HN2O- 2 93.0094 0.69
95.025 C4H3N2O- 1 95.0251 -0.7
97.0518 C3H5N4- 1 97.052 -1.65
106.0285 C4H2N4- 1 106.0285 0.05
107.0126 C4HN3O- 2 107.0125 0.47
108.0203 C4H2N3O- 2 108.0203 -0.33
109.0044 C4HN2O2- 2 109.0044 0.82
110.0121 C4H2N2O2- 1 110.0122 -0.78
111.0678 C4H7N4- 1 111.0676 1.17
120.0205 C5H2N3O- 2 120.0203 1.37
120.044 C5H4N4- 1 120.0441 -1.21
121.0042 C5HN2O2- 2 121.0044 -0.92
121.0156 C4HN4O- 2 121.0156 0.54
121.0281 C5H3N3O- 2 121.0282 -0.58
122.012 C5H2N2O2- 1 122.0122 -1.69
123.0201 C5H3N2O2- 2 123.02 1.13
134.0235 C5H2N4O- 2 134.0234 0.75
135.0313 C5H3N4O- 2 135.0312 0.78
136.0388 C5H4N4O- 1 136.0391 -1.61
151.0257 C5H3N4O2- 1 151.0261 -2.97
163.0262 C6H3N4O2- 2 163.0261 0.56
164.0341 C6H4N4O2- 2 164.034 0.95
165.0417 C6H5N4O2- 2 165.0418 -0.66
179.0575 C7H7N4O2- 2 179.0574 0.28
PK$NUM_PEAK: 35
PK$PEAK: m/z int. rel.int.
55.0301 39494.6 1
64.0067 343212.3 13
65.0145 2403710.7 93
65.9986 9542369.6 371
66.0097 25658126.2 999
68.014 41214.6 1
78.0224 618931.1 24
79.0177 329557.4 12
79.0302 74612.3 2
82.0172 75013.9 2
92.0255 155293.2 6
93.0095 641705.7 24
95.025 68352.4 2
97.0518 37873.4 1
106.0285 35207 1
107.0126 469847.5 18
108.0203 186566.1 7
109.0044 186100.7 7
110.0121 70210 2
111.0678 142660.6 5
120.0205 132482.4 5
120.044 120026.8 4
121.0042 77242 3
121.0156 243498.9 9
121.0281 75550.3 2
122.012 107216.7 4
123.0201 690271.7 26
134.0235 169803.5 6
135.0313 818820.3 31
136.0388 105666.7 4
151.0257 69855.5 2
163.0262 929727.7 36
164.0341 684600.2 26
165.0417 87395.1 3
179.0575 41477.1 1
//
