ACCESSION: MSBNK-Eawag-EQ317202
RECORD_TITLE: Metosulam; LC-ESI-QFT; MS2; CE: 30; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 (nominal)
AC$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-cc66636c952080c94502
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
96.0556 C4H6N3+ 1 96.0556 0.27
136.0506 C6H6N3O+ 3 136.0505 0.67
139.0502 C6H7N2O2+ 2 139.0502 0.04
140.026 C7H7ClN+ 2 140.0262 -0.81
151.0615 C6H7N4O+ 3 151.0614 0.48
157.0607 C6H9N2O3+ 2 157.0608 -0.75
164.033 C6H4N4O2+ 2 164.0329 0.93
165.0406 C6H5N4O2+ 2 165.0407 -0.37
173.9874 C7H6Cl2N+ 4 173.9872 1.14
174.995 C7H7Cl2N+ 3 174.995 -0.03
179.0562 C7H7N4O2+ 2 179.0564 -0.62
180.04 C7H6N3O3+ 2 180.0404 -1.82
180.0639 C7H8N4O2+ 2 180.0642 -1.32
181.0718 C7H9N4O2+ 2 181.072 -0.95
189.9821 C7H6Cl2NO+ 3 189.9821 0.08
190.9897 C6HN5OS+ 3 190.9896 0.62
228.0312 C7H8N4O3S+ 5 228.0312 -0.01
229.0392 C7H9N4O3S+ 4 229.039 0.75
237.9491 C7H6Cl2NO2S+ 2 237.9491 0.04
240.0089 C10H8Cl2N3+ 7 240.009 -0.5
261.0289 C4H12ClN5O4S+ 4 261.0293 -1.7
283.1062 C14H13N5O2+ 1 283.1064 -0.8
284.1138 C14H14N5O2+ 1 284.1142 -1.48
303.0516 C13H10ClN5O2+ 1 303.0518 -0.57
304.0596 C13H11ClN5O2+ 1 304.0596 0.04
318.0752 C14H13ClN5O2+ 1 318.0752 0.04
319.0832 C14H14ClN5O2+ 1 319.0831 0.33
322.0259 C13H10Cl2N5O+ 1 322.0257 0.58
354.0519 C14H14Cl2N5O2+ 1 354.0519 0.09
418.0139 C14H14Cl2N5O4S+ 1 418.0138 0.25
PK$NUM_PEAK: 30
PK$PEAK: m/z int. rel.int.
96.0556 268047.5 1
136.0506 412845.6 1
139.0502 351645.9 1
140.026 1270732.8 5
151.0615 525097.2 2
157.0607 288561.6 1
164.033 291116 1
165.0406 292385.3 1
173.9874 13054059 59
174.995 219995250.4 999
179.0562 1570124.1 7
180.04 276645 1
180.0639 1098953 4
181.0718 1439879.2 6
189.9821 17251571.6 78
190.9897 1414708.5 6
228.0312 8433332.4 38
229.0392 2145052.5 9
237.9491 6792694.6 30
240.0089 1312755.1 5
261.0289 2182413.9 9
283.1062 363585.3 1
284.1138 507608.9 2
303.0516 688795.4 3
304.0596 1002985.9 4
318.0752 3415474.8 15
319.0832 3996680.7 18
322.0259 1281914 5
354.0519 10743599.6 48
418.0139 24529112.3 111
//
