ACCESSION: MSBNK-Eawag-EQ317203
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 POSITIVE
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$FOCUSED_ION: BASE_PEAK 418.0141
MS$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-a14bd0a79cef05c2e4e4
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
82.0399 C3H4N3+ 1 82.04 -0.53
83.024 C3H3N2O+ 1 83.024 -0.35
96.0556 C4H6N3+ 1 96.0556 0.27
104.0494 C7H6N+ 1 104.0495 -0.34
136.0506 C6H6N3O+ 3 136.0505 0.16
138.0105 C7H5ClN+ 2 138.0105 0.34
139.0184 C7H6ClN+ 2 139.0183 0.3
139.0504 C6H7N2O2+ 2 139.0502 1.12
140.0261 C7H7ClN+ 2 140.0262 -0.67
146.9762 C6H5Cl2+ 1 146.9763 -0.63
151.0613 C6H7N4O+ 2 151.0614 -1.24
152.0455 C6H6N3O2+ 2 152.0455 0.05
153.0532 C6H7N3O2+ 2 153.0533 -0.51
156.021 C7H7ClNO+ 3 156.0211 -0.5
157.0609 C6H9N2O3+ 2 157.0608 1.03
165.0406 C6H5N4O2+ 2 165.0407 -0.8
173.9874 C7H6Cl2N+ 4 173.9872 1.26
174.995 C7H7Cl2N+ 3 174.995 -0.03
179.0563 C7H7N4O2+ 2 179.0564 -0.51
180.0323 C8H7ClN3+ 5 180.0323 -0.23
180.0403 C7H6N3O3+ 2 180.0404 -0.26
180.064 C7H8N4O2+ 2 180.0642 -1.2
181.072 C7H9N4O2+ 2 181.072 -0.23
188.9983 C4H10ClO4S+ 4 188.9983 0.24
189.9821 C7H6Cl2NO+ 3 189.9821 0.08
190.9896 C6HN5OS+ 4 190.9896 0.04
191.9974 C6H2N5OS+ 4 191.9975 -0.09
194.048 C9H9ClN3+ 4 194.048 0.3
198.9826 C5H8ClO4S+ 6 198.9826 -0.37
207.0434 C6H11N2O4S+ 5 207.0434 -0.02
215.0012 C8H7Cl2N3+ 7 215.0012 0.31
224.9978 C13H4ClNO+ 6 224.9976 0.88
228.031 C7H8N4O3S+ 5 228.0312 -0.58
240.0089 C10H8Cl2N3+ 7 240.009 -0.5
283.1067 C14H13N5O2+ 1 283.1064 1.04
284.1141 C14H14N5O2+ 1 284.1142 -0.22
303.0517 C13H10ClN5O2+ 1 303.0518 -0.21
304.0597 C13H11ClN5O2+ 1 304.0596 0.37
318.0754 C14H13ClN5O2+ 1 318.0752 0.6
319.0831 C14H14ClN5O2+ 1 319.0831 0.24
322.0257 C13H10Cl2N5O+ 1 322.0257 -0.07
354.0525 C14H14Cl2N5O2+ 1 354.0519 1.56
PK$NUM_PEAK: 42
PK$PEAK: m/z int. rel.int.
82.0399 302577.5 1
83.024 296630.5 1
96.0556 1075103.7 4
104.0494 267047.5 1
136.0506 313604.6 1
138.0105 655113.1 2
139.0184 513223.6 2
139.0504 757556.8 3
140.0261 15172413.8 64
146.9762 1238778.4 5
151.0613 1202775 5
152.0455 267719.4 1
153.0532 305110 1
156.021 383288.8 1
157.0609 618280.4 2
165.0406 1394333.1 5
173.9874 11509698.2 48
174.995 235531258.6 999
179.0563 3961843.5 16
180.0323 390575.5 1
180.0403 626728 2
180.064 878884.9 3
181.072 1418598 6
188.9983 246192.4 1
189.9821 11500624.3 48
190.9896 776060.6 3
191.9974 713944.5 3
194.048 328994.4 1
198.9826 669567.3 2
207.0434 253146.9 1
215.0012 341335.9 1
224.9978 246561.1 1
228.031 2550548.9 10
240.0089 2235788.4 9
283.1067 473537.7 2
284.1141 1175981.2 4
303.0517 256249.1 1
304.0597 2471939.6 10
318.0754 1505290.6 6
319.0831 1199232.8 5
322.0257 1351636.2 5
354.0525 820179.7 3
//
