ACCESSION: MSBNK-Eawag-EQ317206
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 POSITIVE
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$FOCUSED_ION: BASE_PEAK 418.0141
MS$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: splash10-0006-1900000000-74a784fe1dfc0100c457
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
61.9793 CHClN+ 1 61.9792 2.21
67.0291 C3H3N2+ 1 67.0291 0.83
68.0132 C3H2NO+ 1 68.0131 1.03
68.0244 C2H2N3+ 1 68.0243 0.54
68.9972 C3HO2+ 1 68.9971 1.08
69.0447 C3H5N2+ 1 69.0447 -0.07
70.0288 C3H4NO+ 1 70.0287 0.43
75.0229 C6H3+ 1 75.0229 0.05
77.0386 C6H5+ 1 77.0386 0.04
78.0339 C5H4N+ 1 78.0338 0.31
78.0465 C6H6+ 1 78.0464 0.88
79.0543 C6H7+ 1 79.0542 0.55
81.0447 C4H5N2+ 1 81.0447 -0.18
82.0287 C4H4NO+ 1 82.0287 -0.37
82.04 C3H4N3+ 1 82.04 0.32
83.024 C3H3N2O+ 1 83.024 -0.23
86.9996 C4H4Cl+ 1 86.9996 0.3
90.0339 C6H4N+ 1 90.0338 0.49
93.0574 C6H7N+ 1 93.0573 0.64
94.0036 C3N3O+ 1 94.0036 -0.09
95.024 C4H3N2O+ 1 95.024 -0.31
95.0492 C6H7O+ 2 95.0491 0.3
96.0444 C5H6NO+ 2 96.0444 0.41
96.0557 C4H6N3+ 1 96.0556 0.38
98.0237 C4H4NO2+ 2 98.0237 0.16
98.9996 C5H4Cl+ 1 98.9996 0.06
102.0338 C7H4N+ 1 102.0338 -0.15
103.0417 C7H5N+ 1 103.0417 0.09
104.0495 C7H6N+ 1 104.0495 0.33
105.0448 C6H5N2+ 1 105.0447 0.34
105.0573 C7H7N+ 1 105.0573 0.09
109.0396 C5H5N2O+ 2 109.0396 -0.08
110.9996 C6H4Cl+ 1 110.9996 -0.04
112.0075 C6H5Cl+ 1 112.0074 0.45
113.0153 C6H6Cl+ 1 113.0153 0.32
114.0105 C5H5ClN+ 2 114.0105 -0.03
120.0444 C7H6NO+ 2 120.0444 0.33
122.9996 C7H4Cl+ 1 122.9996 0.05
123.0188 C5H3N2O2+ 1 123.0189 -1.09
126.0105 C6H5ClN+ 2 126.0105 0.05
127.0183 C6H6ClN+ 2 127.0183 -0.54
127.0503 C5H7N2O2+ 2 127.0502 0.52
128.0261 C6H7ClN+ 2 128.0262 -0.49
129.0102 C6H6ClO+ 3 129.0102 0.4
130.04 C7H4N3+ 1 130.04 -0.1
131.0603 C8H7N2+ 2 131.0604 -0.72
137.0346 C6H5N2O2+ 2 137.0346 0.41
138.0106 C7H5ClN+ 2 138.0105 0.48
139.0059 C3H7O4S+ 3 139.006 -0.69
139.0184 C7H6ClN+ 2 139.0183 0.3
140.0262 C7H7ClN+ 2 140.0262 0.05
146.9762 C6H5Cl2+ 1 146.9763 -0.42
147.055 C8H7N2O+ 2 147.0553 -1.97
153.0215 C7H6ClN2+ 3 153.0214 0.64
155.0451 C6H7N2O3+ 2 155.0451 -0.31
157.9686 C7H4Cl2+ 1 157.9685 0.84
171.0666 C9H7N4+ 2 171.0665 0.57
173.9872 C7H6Cl2N+ 3 173.9872 0.28
174.995 C7H7Cl2N+ 3 174.995 -0.03
179.0564 C7H7N4O2+ 2 179.0564 0.21
189.9821 C7H6Cl2NO+ 3 189.9821 0.29
205.0278 C6H9N2O4S+ 5 205.0278 0.08
PK$NUM_PEAK: 62
PK$PEAK: m/z int. rel.int.
61.9793 587030.5 4
67.0291 1084844.4 7
68.0132 958601 6
68.0244 968749.2 6
68.9972 550664.1 3
69.0447 467624.8 3
70.0288 1033296.7 7
75.0229 1371883.5 9
77.0386 2820676.9 19
78.0339 324966.4 2
78.0465 400397 2
79.0543 428509.1 3
81.0447 1633210.5 11
82.0287 545114.7 3
82.04 2975934.7 21
83.024 728160.1 5
86.9996 285381.7 2
90.0339 639032.6 4
93.0574 276280.5 1
94.0036 2531875 17
95.024 547684.2 3
95.0492 4796847.1 33
96.0444 741643.4 5
96.0557 598010.7 4
98.0237 310257.1 2
98.9996 681724.7 4
102.0338 877746 6
103.0417 325187.4 2
104.0495 18713811.9 132
105.0448 3504285.1 24
105.0573 6066945.2 42
109.0396 1545721.8 10
110.9996 572543.4 4
112.0075 1753817.2 12
113.0153 14101407.2 99
114.0105 319635.5 2
120.0444 438916.1 3
122.9996 1211625.9 8
123.0188 277022.2 1
126.0105 367244.7 2
127.0183 1821720.9 12
127.0503 313388.7 2
128.0261 150116.8 1
129.0102 883870.1 6
130.04 1184790.1 8
131.0603 256360.4 1
137.0346 431825.6 3
138.0106 3554097.6 25
139.0059 3084720.7 21
139.0184 1823613.1 12
140.0262 141494712.7 999
146.9762 1183874 8
147.055 284566.3 2
153.0215 385078.5 2
155.0451 267042.6 1
157.9686 310399.3 2
171.0666 384428.7 2
173.9872 18770639 132
174.995 22852633.4 161
179.0564 795229.4 5
189.9821 240633.2 1
205.0278 606058 4
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