ACCESSION: MSBNK-Eawag-EQ317251
RECORD_TITLE: Metosulam; LC-ESI-QFT; MS2; CE: 15; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 15 (nominal)
AC$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$SPLASH: splash10-004i-0900300000-4ae433576b73cf555729
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  65.9983 C3NO- 1 65.9985 -3.75
  66.0096 C2N3- 1 66.0098 -3.04
  111.0677 C4H7N4- 1 111.0676 0.72
  164.0338 C6H4N4O2- 2 164.034 -1.06
  179.0574 C7H7N4O2- 2 179.0574 -0.05
  301.0373 C13H8ClN5O2- 1 301.0372 0.46
  337.0149 C13H9Cl2N5O2- 1 337.0139 3
  352.0369 C14H12Cl2N5O2- 1 352.0374 -1.23
  415.9993 C14H12Cl2N5O4S- 1 415.9993 0.21
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
  65.9983 60188.5 1
  66.0096 228459.3 4
  111.0677 335974.9 6
  164.0338 397042 7
  179.0574 52619115.1 999
  301.0373 214266.4 4
  337.0149 202696.8 3
  352.0369 290540.3 5
  415.9993 19187438.9 364
//