ACCESSION: MSBNK-Eawag-EA029913
RECORD_TITLE: N4-Acetylsulfamethoxazole; LC-ESI-ITFT; MS2; CE: 90%; R=30000; [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 30000
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$SPLASH: splash10-014l-9400000000-c62510307866ac039b69
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  65.0386 C5H5+ 1 65.0386 0.21
  77.0386 C6H5+ 1 77.0386 0.56
  79.0542 C6H7+ 1 79.0542 0.04
  80.0495 C5H6N+ 1 80.0495 -0.2
  92.0494 C6H6N+ 1 92.0495 -0.28
  93.0336 C6H5O+ 1 93.0335 0.85
  93.0573 C6H7N+ 1 93.0573 -0.11
  94.0651 C6H8N+ 1 94.0651 -0.27
  99.0553 C4H7N2O+ 1 99.0553 0.01
  106.0651 C7H8N+ 1 106.0651 -0.05
  107.0604 C6H7N2+ 1 107.0604 -0.04
  108.0444 C6H6NO+ 1 108.0444 -0.19
  110.06 C6H8NO+ 1 110.06 -0.46
  132.0681 C8H8N2+ 1 132.0682 -0.53
  134.06 C8H8NO+ 2 134.06 0
  143.0604 C9H7N2+ 2 143.0604 0.11
  146.0713 C8H8N3+ 2 146.0713 -0.03
  147.079 C8H9N3+ 1 147.0791 -0.54
  160.0868 C9H10N3+ 1 160.0869 -0.9
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
  65.0386 102283.6 999
  77.0386 2346.8 22
  79.0542 5244 51
  80.0495 6900.3 67
  92.0494 31889.2 311
  93.0336 2389.8 23
  93.0573 22825.3 222
  94.0651 7684.4 75
  99.0553 3153.6 30
  106.0651 8276.1 80
  107.0604 3410.3 33
  108.0444 40440.2 394
  110.06 2877.7 28
  132.0681 1354.6 13
  134.06 13185 128
  143.0604 1926.8 18
  146.0713 5967.9 58
  147.079 3740.7 36
  160.0868 3578.7 34
//