ACCESSION: MSBNK-Eawag-EQ317253
RECORD_TITLE: Metosulam; LC-ESI-QFT; MS2; CE: 45; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 45 (nominal)
AC$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: splash10-03fr-1900000000-412dcd27ef7a795ea335
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
64.0068 C3N2- 1 64.0067 0.99
65.0144 C3HN2- 1 65.0145 -1.1
65.9985 C3NO- 1 65.9985 -0.72
66.0097 C2N3- 1 66.0098 -1.37
78.0224 C4H2N2- 1 78.0223 0.3
79.0176 C3HN3- 1 79.0176 0.31
79.0303 C4H3N2- 1 79.0302 1.62
82.0174 C3H2N2O- 2 82.0173 1.45
92.0255 C4H2N3- 1 92.0254 0.32
93.0095 C4HN2O- 1 93.0094 0.15
95.0251 C4H3N2O- 1 95.0251 -0.28
96.0328 C4H4N2O- 1 96.0329 -0.74
96.0441 C3H4N4- 1 96.0441 -0.15
98.0247 C4H4NO2- 2 98.0248 -0.02
107.0125 C4HN3O- 2 107.0125 0.18
108.0204 C4H2N3O- 2 108.0203 0.41
109.0044 C4HN2O2- 2 109.0044 0.08
110.0122 C4H2N2O2- 2 110.0122 -0.05
111.0677 C4H7N4- 1 111.0676 0.36
120.0203 C5H2N3O- 2 120.0203 -0.46
120.0442 C5H4N4- 1 120.0441 0.29
121.0282 C5H3N3O- 2 121.0282 0.25
122.0122 C5H2N2O2- 2 122.0122 0.61
122.0359 C5H4N3O- 2 122.036 -0.45
123.0201 C5H3N2O2- 2 123.02 0.56
134.0234 C5H2N4O- 2 134.0234 0.15
135.0313 C5H3N4O- 2 135.0312 0.56
136.0391 C5H4N4O- 2 136.0391 0.3
137.0232 C5H3N3O2- 2 137.0231 0.69
149.0467 C6H5N4O- 2 149.0469 -0.97
151.0263 C5H3N4O2- 2 151.0261 1.27
163.0262 C6H3N4O2- 2 163.0261 0.5
164.034 C6H4N4O2- 2 164.034 0.34
165.0418 C6H5N4O2- 2 165.0418 0.13
179.0574 C7H7N4O2- 2 179.0574 -0.22
203.0135 C6H7N2O4S- 5 203.0132 1.62
270.0187 C12H5ClN5O- 3 270.0188 -0.3
301.0374 C13H8ClN5O2- 1 301.0372 0.63
302.0446 C13H9ClN5O2- 1 302.045 -1.54
PK$NUM_PEAK: 39
PK$PEAK: m/z int. rel.int.
64.0068 40658.5 1
65.0144 648129.5 26
65.9985 2549915.3 105
66.0097 2952631.8 121
78.0224 765801.6 31
79.0176 218218 8
79.0303 24708.9 1
82.0174 118841.1 4
92.0255 40063 1
93.0095 271956.1 11
95.0251 189238.8 7
96.0328 26362.8 1
96.0441 35143.5 1
98.0247 300957.7 12
107.0125 879980.1 36
108.0204 457975.1 18
109.0044 364492.4 15
110.0122 44202 1
111.0677 8754625.1 360
120.0203 39938 1
120.0442 557123.8 22
121.0282 289249.9 11
122.0122 1017746.4 41
122.0359 183107.8 7
123.0201 1023181.4 42
134.0234 250212.6 10
135.0313 435722.4 17
136.0391 254750 10
137.0232 96278.6 3
149.0467 283129.7 11
151.0263 30768.9 1
163.0262 473501.5 19
164.034 17268412.8 711
165.0418 106354.7 4
179.0574 24249763.1 999
203.0135 41413.5 1
270.0187 130404.3 5
301.0374 175979.1 7
302.0446 141329.3 5
//
