ACCESSION: MSBNK-Eawag-EA029911
RECORD_TITLE: N4-Acetylsulfamethoxazole; LC-ESI-ITFT; MS2; CE: 60%; R=15000; [M+H]+
DATE: 2014.01.14
AUTHORS: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2012 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 299

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$EXACT_MASS: 295.0627
CH$SMILES: c1(ccc(cc1)NC(C)=O)S(Nc1cc(C)on1)(=O)=O
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$LINK: KEGG C13061
CH$LINK: PUBCHEM CID:65280
CH$LINK: INCHIKEY GXPIUNZCALHVBA-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 58771
CH$LINK: COMPTOX DTXSID8049044

AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
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 5.5 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 318.0528
MS$FOCUSED_ION: PRECURSOR_M/Z 296.07
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 1.3.1

PK$SPLASH: splash10-001i-3900000000-ab87be44986e738d3c73
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  65.0386 C5H5+ 1 65.0386 -0.1
  92.0494 C6H6N+ 1 92.0495 -0.28
  93.0336 C6H5O+ 1 93.0335 0.63
  93.0573 C6H7N+ 1 93.0573 -0.22
  94.0651 C6H8N+ 1 94.0651 -0.49
  99.0553 C4H7N2O+ 1 99.0553 -0.4
  106.0653 C7H8N+ 1 106.0651 1.74
  107.0604 C6H7N2+ 1 107.0604 0.05
  108.0444 C6H6NO+ 1 108.0444 -0.09
  132.0687 C8H8N2+ 2 132.0682 3.64
  134.06 C8H8NO+ 2 134.06 -0.15
  136.0756 C8H10NO+ 2 136.0757 -0.74
  146.0713 C8H8N3+ 2 146.0713 0.11
  147.0791 C8H9N3+ 1 147.0791 0.35
  156.0113 C6H6NO2S+ 1 156.0114 -0.23
  160.0869 C9H10N3+ 1 160.0869 -0.21
  161.0013 C4H5N2O3S+ 1 161.0015 -1.43
  162.0664 C8H8N3O+ 2 162.0662 1.31
  176.0275 C8H6N3S+ 1 176.0277 -0.99
  177.0122 C8H5N2OS+ 1 177.0117 3.05
  189.0896 C10H11N3O+ 1 189.0897 -0.44
  194.0374 C8H8N3OS+ 1 194.0383 -4.53
  198.0217 C8H8NO3S+ 1 198.0219 -0.96
  201.0662 C11H9N2O2+ 1 201.0659 1.87
PK$NUM_PEAK: 24
PK$PEAK: m/z int. rel.int.
  65.0386 81387.3 397
  92.0494 18849.8 91
  93.0336 13141.6 64
  93.0573 26345.8 128
  94.0651 8986.9 43
  99.0553 15146.7 73
  106.0653 4949.3 24
  107.0604 3499.9 17
  108.0444 81134.7 395
  132.0687 1742.5 8
  134.06 204757.2 999
  136.0756 8324.7 40
  146.0713 16083.2 78
  147.0791 14230.4 69
  156.0113 9465.1 46
  160.0869 34149.3 166
  161.0013 2986.1 14
  162.0664 6306.1 30
  176.0275 4752.5 23
  177.0122 1817.1 8
  189.0896 1992.3 9
  194.0374 2009 9
  198.0217 4474.8 21
  201.0662 4565.9 22
//