ACCESSION: MSBNK-Athens_Univ-AU201404
RECORD_TITLE: N4-Acetyl-Sulfamethoxazole; LC-ESI-QTOF; MS2; CE: 40 eV; R=35000; [M+H]+
DATE: 2015.12.03
AUTHORS: Nikiforos Alygizakis, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) 2015 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 2014

CH$NAME: N4-Acetyl-Sulfamethoxazole
CH$NAME: N4-Acetylsulfamethoxazole
CH$NAME: N-[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]acetamide
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₂H₁₃N₃O₄S
CH$EXACT_MASS: 295.0626769
CH$SMILES: CC(=O)NC1=CC=C(C=C1)S(=O)(=O)NC1=NOC(C)=C1
CH$IUPAC: InChI=1S/C12H13N3O4S/c1-8-7-12(14-19-8)15-20(17,18)11-5-3-10(4-6-11)13-9(2)16/h3-7H,1-2H3,(H,13,16)(H,14,15)
CH$LINK: CAS 21312-10-7
CH$LINK: CHEBI 31169
CH$LINK: KEGG D01601
CH$LINK: PUBCHEM CID:65280
CH$LINK: INCHIKEY GXPIUNZCALHVBA-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 58771
CH$LINK: COMPTOX DTXSID8049044

AC$INSTRUMENT: Bruker maXis Impact
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Acclaim RSLC C18 2.2um, 2.1x100mm, Thermo
AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0-1 min, 61/39 at 3 min, 0.1/99.9 at 14-16 min, 99/1 at 16.1-20 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min at 0-3 min, 400 uL/min at 14 min, 480 uL/min at 16-19 min, 200 uL/min at 19.1-20 min
AC$CHROMATOGRAPHY: RETENTION_TIME 5.1 min
AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 0.01% formic acid and 5mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.01% formic acid and 5mM ammonium formate

MS$FOCUSED_ION: BASE_PEAK 296.0696
MS$FOCUSED_ION: PRECURSOR_M/Z 296.07
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.0.3

PK$SPLASH: splash10-001j-0900000000-31016a4897f3a03c1868
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  119.0598 C7H7N2+ 3 119.0604 -4.82
  131.0583 C5H9NO3+ 2 131.0577 4.57
  132.0665 C5H10NO3+ 3 132.0655 7.73
  134.0591 C8H8NO+ 1 134.06 -7.2
  135.0625 C3H9N3O3+ 2 135.0638 -9.86
  136.0749 H14N3O3S+ 3 136.075 -1.12
  146.0705 C8H8N3+ 4 146.0713 -5.44
  147.0777 C5H11N2O3+ 3 147.0764 8.52
  148.0837 C5H12N2O3+ 1 148.0842 -3.89
  156.0104 C6H6NO2S+ 3 156.0114 -6.38
  160.0863 C9H10N3+ 3 160.0869 -3.74
  176.0272 C8H6N3S+ 4 176.0277 -2.82
  201.063 C12H11NS+ 2 201.0607 11.78
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  119.0598 332 38
  131.0583 520 59
  132.0665 600 68
  134.0591 8720 999
  135.0625 664 76
  136.0749 404 46
  146.0705 2628 301
  147.0777 1880 215
  148.0837 568 65
  156.0104 832 95
  160.0863 2188 250
  176.0272 780 89
  201.063 436 49
//