ACCESSION: MSBNK-Eawag-EQ317252
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 NEGATIVE
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$FOCUSED_ION: BASE_PEAK 415.9998
MS$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$SPLASH: splash10-004i-0900000000-c108efba7da6eb13d77f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  65.0145 C3HN2- 1 65.0145 -0.02
  65.9985 C3NO- 1 65.9985 -1.32
  78.0224 C4H2N2- 1 78.0223 0.43
  107.0125 C4HN3O- 2 107.0125 0.09
  108.0204 C4H2N3O- 2 108.0203 0.78
  111.0677 C4H7N4- 1 111.0676 0.36
  120.0442 C5H4N4- 1 120.0441 0.79
  122.0122 C5H2N2O2- 2 122.0122 0.28
  122.036 C5H4N3O- 2 122.036 0.2
  123.02 C5H3N2O2- 2 123.02 0.07
  149.0468 C6H5N4O- 2 149.0469 -0.43
  164.0341 C6H4N4O2- 2 164.034 0.52
  179.0574 C7H7N4O2- 2 179.0574 -0.22
  301.0373 C13H8ClN5O2- 1 301.0372 0.23
  302.0451 C13H9ClN5O2- 1 302.045 0.11
  416.0001 C14H12Cl2N5O4S- 1 415.9993 2.03
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  65.0145 134023.2 1
  65.9985 505227.9 7
  78.0224 81770.2 1
  107.0125 175292.7 2
  108.0204 71623.8 1
  111.0677 5630804.9 80
  120.0442 143779.8 2
  122.0122 222999.8 3
  122.036 125808.2 1
  123.02 440078.1 6
  149.0468 167891.1 2
  164.0341 7292323.1 104
  179.0574 69938831 999
  301.0373 603573.1 8
  302.0451 389312.2 5
  416.0001 91602.7 1
//