ACCESSION: MSBNK-Eawag-EQ317204
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 POSITIVE
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$FOCUSED_ION: BASE_PEAK 418.0141
MS$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: splash10-00di-0900000000-03e7aa4f802c423e33de
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
68.9971 C3HO2+ 1 68.9971 -0.37
70.0288 C3H4NO+ 1 70.0287 0.57
77.0384 C6H5+ 1 77.0386 -2.03
81.0447 C4H5N2+ 1 81.0447 0.07
82.0399 C3H4N3+ 1 82.04 -0.65
83.0241 C3H3N2O+ 1 83.024 0.73
94.0036 C3N3O+ 1 94.0036 -0.3
95.024 C4H3N2O+ 2 95.024 0.54
95.0491 C6H7O+ 1 95.0491 -0.64
96.0556 C4H6N3+ 1 96.0556 0.17
100.0393 C4H6NO2+ 2 100.0393 -0.05
104.0494 C7H6N+ 1 104.0495 -0.44
105.0447 C6H5N2+ 1 105.0447 -0.52
105.0573 C7H7N+ 1 105.0573 0.09
109.0397 C5H5N2O+ 2 109.0396 0.19
112.0075 C6H5Cl+ 1 112.0074 0.9
113.0152 C6H6Cl+ 1 113.0153 -0.3
120.0445 C7H6NO+ 2 120.0444 1
123.0187 C5H3N2O2+ 1 123.0189 -1.74
124.0506 C5H6N3O+ 2 124.0505 0.34
125.0345 C5H5N2O2+ 2 125.0346 -0.35
126.0105 C6H5ClN+ 2 126.0105 -0.42
127.0183 C6H6ClN+ 2 127.0183 -0.46
128.0261 C6H7ClN+ 2 128.0262 -0.57
129.0102 C6H6ClO+ 3 129.0102 0.09
130.0399 C7H4N3+ 1 130.04 -0.87
136.0381 C5H4N4O+ 2 136.038 1.23
137.0348 C6H5N2O2+ 2 137.0346 1.43
138.0105 C7H5ClN+ 2 138.0105 0.19
139.0059 C6H4ClN2+ 3 139.0058 0.7
139.0183 C7H6ClN+ 2 139.0183 0.16
139.0499 C6H7N2O2+ 1 139.0502 -2.11
140.0261 C7H7ClN+ 2 140.0262 -0.6
146.9763 C6H5Cl2+ 1 146.9763 0.05
151.0613 C6H7N4O+ 2 151.0614 -0.64
152.0452 C6H6N3O2+ 2 152.0455 -1.79
154.0055 C7H5ClNO+ 3 154.0054 0.73
156.0208 C7H7ClNO+ 3 156.0211 -1.53
157.0611 C3H12ClN3O2+ 2 157.0613 -1.12
161.9871 C6H6Cl2N+ 3 161.9872 -0.25
165.0407 C6H5N4O2+ 2 165.0407 -0.13
173.9873 C7H6Cl2N+ 3 173.9872 0.97
174.995 C7H7Cl2N+ 3 174.995 -0.15
179.0563 C7H7N4O2+ 2 179.0564 -0.51
180.0323 C8H7ClN3+ 5 180.0323 -0.23
180.0403 C7H6N3O3+ 2 180.0404 -0.1
181.0718 C7H9N4O2+ 2 181.072 -0.95
189.9821 C7H6Cl2NO+ 3 189.9821 0.08
190.9897 C6HN5OS+ 3 190.9896 0.57
194.0478 C9H9ClN3+ 4 194.048 -0.57
198.9824 C8H5Cl2N2+ 5 198.9824 0.1
205.0276 C6H9N2O4S+ 6 205.0278 -0.51
207.0433 C6H11N2O4S+ 5 207.0434 -0.41
224.9979 C13H4ClNO+ 6 224.9976 1.45
240.0089 C10H8Cl2N3+ 7 240.009 -0.33
243.1002 C13H13N3O2+ 1 243.1002 -0.24
269.0901 C13H11N5O2+ 1 269.0907 -2.25
284.1147 C14H14N5O2+ 1 284.1142 1.62
304.0596 C13H11ClN5O2+ 1 304.0596 0.2
318.0753 C14H13ClN5O2+ 1 318.0752 0.26
PK$NUM_PEAK: 60
PK$PEAK: m/z int. rel.int.
68.9971 264539.3 1
70.0288 264118.7 1
77.0384 334021.8 1
81.0447 308766.2 1
82.0399 841498.6 5
83.0241 469963.2 2
94.0036 955789.1 5
95.024 260285.2 1
95.0491 307430.1 1
96.0556 1073072.8 6
100.0393 298925.2 1
104.0494 1361044.1 8
105.0447 274553.5 1
105.0573 346909.3 2
109.0397 696563.5 4
112.0075 270340.3 1
113.0152 954686.4 5
120.0445 190737.4 1
123.0187 369191.7 2
124.0506 319045.8 1
125.0345 329696.9 1
126.0105 311290.6 1
127.0183 379201.7 2
128.0261 255207.2 1
129.0102 437567.1 2
130.0399 485426.8 2
136.0381 352293.7 2
137.0348 505935.1 3
138.0105 2249397.6 13
139.0059 1251473.8 7
139.0183 1535353.5 9
139.0499 580547.3 3
140.0261 76602461.6 455
146.9763 2223194.8 13
151.0613 912571.9 5
152.0452 311847.5 1
154.0055 471837.2 2
156.0208 334310.1 1
157.0611 312506.6 1
161.9871 342331.8 2
165.0407 1771253.1 10
173.9873 11575788.3 68
174.995 168046552.7 999
179.0563 4564788.5 27
180.0323 826872.4 4
180.0403 581779 3
181.0718 520813.7 3
189.9821 6201382.1 36
190.9897 293996.7 1
194.0478 245980.7 1
198.9824 810268.8 4
205.0276 271606.1 1
207.0433 290948.4 1
224.9979 258857.2 1
240.0089 900301.6 5
243.1002 226797.9 1
269.0901 270511 1
284.1147 485501.9 2
304.0596 1571487.5 9
318.0753 295738.3 1
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