ACCESSION: MSBNK-Eawag-EA029901
RECORD_TITLE: N4-Acetylsulfamethoxazole; LC-ESI-ITFT; MS2; CE: 35%; R=7500; [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 CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 35 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 7500
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$SPLASH: splash10-000i-0940000000-77ba2cc099fc40c196ea
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  94.065 C6H8N+ 1 94.0651 -1.34
  99.055 C4H7N2O+ 1 99.0553 -3.22
  108.0443 C6H6NO+ 1 108.0444 -0.46
  134.06 C8H8NO+ 2 134.06 -0.6
  136.0756 C8H10NO+ 2 136.0757 -0.52
  146.0711 C8H8N3+ 1 146.0713 -0.98
  147.079 C8H9N3+ 1 147.0791 -0.6
  148.0865 C8H10N3+ 1 148.0869 -2.59
  149.0711 C8H9N2O+ 1 149.0709 1.08
  150.0553 C8H8NO2+ 1 150.055 2.57
  151.0321 C7H7N2S+ 1 151.0324 -2.02
  152.071 C8H10NO2+ 1 152.0706 2.73
  156.0111 C6H6NO2S+ 1 156.0114 -1.64
  160.0867 C9H10N3+ 1 160.0869 -1.59
  162.0666 C8H8N3O+ 2 162.0662 2.23
  172.0864 C10H10N3+ 1 172.0869 -3.33
  176.0276 C8H6N3S+ 1 176.0277 -0.76
  177.0117 C8H5N2OS+ 1 177.0117 0.06
  188.0818 C10H10N3O+ 1 188.0818 -0.31
  189.0895 C10H11N3O+ 1 189.0897 -0.92
  190.0973 C10H12N3O+ 1 190.0975 -0.78
  191.0811 C10H11N2O2+ 1 191.0815 -2.17
  193.0425 C9H9N2OS+ 1 193.043 -2.75
  194.0382 C8H8N3OS+ 1 194.0383 -0.31
  195.0224 C8H7N2O2S+ 1 195.0223 0.49
  198.0217 C8H8NO3S+ 1 198.0219 -0.96
  202.0977 C11H12N3O+ 1 202.0975 0.95
  203.0813 C11H11N2O2+ 1 203.0815 -1.15
  214.0973 C12H12N3O+ 1 214.0975 -0.79
  216.0319 C8H10NO4S+ 1 216.0325 -2.8
  218.038 C10H8N3OS+ 1 218.0383 -0.96
  219.0225 C10H7N2O2S+ 1 219.0223 0.94
  230.0923 C12H12N3O2+ 1 230.0924 -0.62
  232.1079 C12H14N3O2+ 1 232.1081 -0.75
  236.0487 C10H10N3O2S+ 1 236.0488 -0.69
  254.0591 C10H12N3O3S+ 1 254.0594 -1.06
  278.059 C12H12N3O3S+ 1 278.0594 -1.51
PK$NUM_PEAK: 37
PK$PEAK: m/z int. rel.int.
  94.065 28868.7 79
  99.055 3055.6 8
  108.0443 19923.8 55
  134.06 42027.3 116
  136.0756 361490.8 999
  146.0711 20427.1 56
  147.079 9378.8 25
  148.0865 5258.1 14
  149.0711 7849.2 21
  150.0553 4488 12
  151.0321 4405.2 12
  152.071 4132.6 11
  156.0111 26504.2 73
  160.0867 19722.2 54
  162.0666 3500.7 9
  172.0864 9936.8 27
  176.0276 16243.4 44
  177.0117 7502.6 20
  188.0818 329557.4 910
  189.0895 60018.1 165
  190.0973 133900.2 370
  191.0811 12034 33
  193.0425 8284.5 22
  194.0382 174925.2 483
  195.0224 11999.7 33
  198.0217 241619.9 667
  202.0977 38752.8 107
  203.0813 6145.7 16
  214.0973 49527.3 136
  216.0319 10627.1 29
  218.038 24274.8 67
  219.0225 11457.1 31
  230.0923 104797.1 289
  232.1079 69210.8 191
  236.0487 299215.3 826
  254.0591 43198.3 119
  278.059 33335 92
//