ACCESSION: MSBNK-Eawag-EA029909
RECORD_TITLE: N4-Acetylsulfamethoxazole; LC-ESI-ITFT; MS2; CE: 30%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal)
AC$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$SPLASH: splash10-0002-0960000000-cfcad5b16d5b32181011
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  65.0386 C5H5+ 1 65.0386 0.36
  92.0494 C6H6N+ 1 92.0495 -0.5
  93.0334 C6H5O+ 1 93.0335 -0.66
  93.0573 C6H7N+ 1 93.0573 -0.44
  94.065 C6H8N+ 1 94.0651 -1.44
  99.0552 C4H7N2O+ 1 99.0553 -0.6
  108.0444 C6H6NO+ 1 108.0444 0.09
  134.06 C8H8NO+ 2 134.06 -0.6
  136.0757 C8H10NO+ 2 136.0757 -0.22
  146.0711 C8H8N3+ 1 146.0713 -0.92
  147.0793 C8H9N3+ 1 147.0791 1.64
  149.0712 C8H9N2O+ 1 149.0709 1.75
  150.0549 C8H8NO2+ 2 150.055 -0.63
  156.0112 C6H6NO2S+ 1 156.0114 -0.81
  160.0869 C9H10N3+ 1 160.0869 0.04
  161.0008 C4H5N2O3S+ 1 161.0015 -4.72
  162.0661 C8H8N3O+ 1 162.0662 -0.79
  176.0274 C8H6N3S+ 1 176.0277 -1.9
  188.0818 C10H10N3O+ 1 188.0818 -0.26
  189.0897 C10H11N3O+ 1 189.0897 0.35
  190.0974 C10H12N3O+ 1 190.0975 -0.57
  193.0432 C9H9N2OS+ 1 193.043 1.09
  194.038 C8H8N3OS+ 1 194.0383 -1.13
  198.0219 C8H8NO3S+ 1 198.0219 -0.26
  202.0978 C11H12N3O+ 1 202.0975 1.44
  214.0978 C12H12N3O+ 1 214.0975 1.64
  218.038 C10H8N3OS+ 1 218.0383 -1.05
  230.0923 C12H12N3O2+ 1 230.0924 -0.58
  232.108 C12H14N3O2+ 1 232.1081 -0.31
  236.0487 C10H10N3O2S+ 1 236.0488 -0.61
  254.0597 C10H12N3O3S+ 2 254.0594 1.3
  296.0699 C12H14N3O4S+ 1 296.07 -0.28
PK$NUM_PEAK: 32
PK$PEAK: m/z int. rel.int.
  65.0386 2002.6 6
  92.0494 4837.3 14
  93.0334 4560.8 13
  93.0573 13787.5 42
  94.065 2129.1 6
  99.0552 13820.5 42
  108.0444 32771.4 100
  134.06 58936.1 180
  136.0757 79397 243
  146.0711 7057.8 21
  147.0793 3542 10
  149.0712 2964 9
  150.0549 12148.1 37
  156.0112 10674.9 32
  160.0869 18199.3 55
  161.0008 2579.9 7
  162.0661 19756.8 60
  176.0274 2309.3 7
  188.0818 62121.7 190
  189.0897 9640.1 29
  190.0974 26803.4 82
  193.0432 1913.1 5
  194.038 28596.5 87
  198.0219 121514.3 372
  202.0978 4281.9 13
  214.0978 3098 9
  218.038 2985.1 9
  230.0923 5118.8 15
  232.108 6837.1 20
  236.0487 27830.4 85
  254.0597 3403.8 10
  296.0699 326064.2 999
//