ACCESSION: MSBNK-Eawag-EA029903
RECORD_TITLE: N4-Acetylsulfamethoxazole; LC-ESI-ITFT; MS2; CE: 30%; 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 HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal)
AC$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$SPLASH: splash10-0002-0960000000-e56fae01dda785fa15d3
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  65.0385 C5H5+ 1 65.0386 -1.79
  92.0494 C6H6N+ 1 92.0495 -0.71
  93.0338 C6H5O+ 1 93.0335 3.1
  93.0575 C6H7N+ 1 93.0573 1.82
  94.0648 C6H8N+ 1 94.0651 -3.89
  99.0552 C4H7N2O+ 1 99.0553 -0.8
  108.0445 C6H6NO+ 1 108.0444 0.92
  134.0601 C8H8NO+ 1 134.06 0.37
  135.0678 C8H9NO+ 2 135.0679 -0.11
  136.0757 C8H10NO+ 1 136.0757 0.36
  146.0716 C8H8N3+ 2 146.0713 2.23
  147.0786 C8H9N3+ 1 147.0791 -3.53
  150.0552 C8H8NO2+ 1 150.055 1.37
  156.0115 C6H6NO2S+ 1 156.0114 1.12
  160.087 C9H10N3+ 1 160.0869 0.41
  162.0662 C8H8N3O+ 2 162.0662 0.26
  176.0281 C8H6N3S+ 1 176.0277 2.08
  188.0819 C10H10N3O+ 1 188.0818 0.38
  189.0901 C10H11N3O+ 2 189.0897 2.47
  190.0976 C10H12N3O+ 1 190.0975 0.48
  194.0382 C8H8N3OS+ 1 194.0383 -0.15
  198.022 C8H8NO3S+ 1 198.0219 0.3
  202.0973 C11H12N3O+ 1 202.0975 -0.93
  214.0979 C12H12N3O+ 1 214.0975 2.11
  218.0388 C10H8N3OS+ 2 218.0383 2.66
  230.0928 C12H12N3O2+ 1 230.0924 1.86
  232.1084 C12H14N3O2+ 1 232.1081 1.37
  236.0488 C10H10N3O2S+ 1 236.0488 -0.23
  254.0588 C10H12N3O3S+ 1 254.0594 -2.28
  296.07 C12H14N3O4S+ 1 296.07 -0.01
PK$NUM_PEAK: 30
PK$PEAK: m/z int. rel.int.
  65.0385 6979 12
  92.0494 5509.2 10
  93.0338 6442.9 11
  93.0575 15406.4 28
  94.0648 4080.3 7
  99.0552 24923.2 45
  108.0445 65133.3 119
  134.0601 91875.2 168
  135.0678 5489.5 10
  136.0757 127644.2 234
  146.0716 9883.1 18
  147.0786 6524.7 11
  150.0552 20727.3 38
  156.0115 15795.6 29
  160.087 36225.7 66
  162.0662 34556 63
  176.0281 3787.1 6
  188.0819 103618.1 190
  189.0901 17516.1 32
  190.0976 51094.6 93
  194.0382 54366.7 99
  198.022 196885.8 361
  202.0973 9354.5 17
  214.0979 5332.8 9
  218.0388 4484.7 8
  230.0928 7883 14
  232.1084 16668.4 30
  236.0488 48154.6 88
  254.0588 7308.3 13
  296.07 543507.3 999
//