ACCESSION: MSBNK-Eawag-EA029907
RECORD_TITLE: N4-Acetylsulfamethoxazole; LC-ESI-ITFT; MS2; CE: 90%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal)
AC$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$SPLASH: splash10-014i-9400000000-54677873f348255834a7
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  65.0386 C5H5+ 1 65.0386 -0.41
  77.0385 C6H5+ 1 77.0386 -0.99
  79.0542 C6H7+ 1 79.0542 -0.59
  80.0494 C5H6N+ 1 80.0495 -1.07
  92.0494 C6H6N+ 1 92.0495 -0.6
  93.0335 C6H5O+ 1 93.0335 -0.34
  93.0573 C6H7N+ 1 93.0573 -0.33
  94.0651 C6H8N+ 1 94.0651 -0.59
  99.0552 C4H7N2O+ 1 99.0553 -1.2
  106.0651 C7H8N+ 1 106.0651 -0.52
  107.0602 C6H7N2+ 1 107.0604 -1.72
  108.0443 C6H6NO+ 1 108.0444 -1.02
  110.0596 C6H8NO+ 1 110.06 -4.09
  131.0604 C8H7N2+ 1 131.0604 0.12
  132.0684 C8H8N2+ 2 132.0682 1.52
  134.0601 C8H8NO+ 1 134.06 0.52
  146.0712 C8H8N3+ 2 146.0713 -0.16
  147.0792 C8H9N3+ 1 147.0791 0.69
  160.0865 C9H10N3+ 1 160.0869 -2.65
  296.07 C12H14N3O4S+ 1 296.07 0.33
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
  65.0386 213035.9 999
  77.0385 8828.1 41
  79.0542 12027.1 56
  80.0494 18449.4 86
  92.0494 59751.6 280
  93.0335 8733.5 40
  93.0573 39003.5 182
  94.0651 16687 78
  99.0552 5773.1 27
  106.0651 17484 81
  107.0602 9355.8 43
  108.0443 86008.5 403
  110.0596 5683.5 26
  131.0604 6098.1 28
  132.0684 2784.8 13
  134.0601 27165.6 127
  146.0712 14149 66
  147.0792 7765.3 36
  160.0865 8249.8 38
  296.07 3940.4 18
//