ACCESSION: MSBNK-Eawag-EA024810
RECORD_TITLE: N4-Acetylsulfadiazine; LC-ESI-ITFT; MS2; CE: 45%; 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 248

CH$NAME: N4-Acetylsulfadiazine
CH$NAME: N-[4-(2-pyrimidinylsulfamoyl)phenyl]acetamide
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₂H₁₂N₄O₃S
CH$EXACT_MASS: 292.0630
CH$SMILES: c1nc(NS(c2ccc(cc2)NC(C)=O)(=O)=O)ncc1
CH$IUPAC: InChI=1S/C12H12N4O3S/c1-9(17)15-10-3-5-11(6-4-10)20(18,19)16-12-13-7-2-8-14-12/h2-8H,1H3,(H,15,17)(H,13,14,16)
CH$LINK: CAS 127-74-2
CH$LINK: PUBCHEM CID:64952
CH$LINK: INCHIKEY NJIZUWGMNCUKGU-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 58478
CH$LINK: COMPTOX DTXSID00155362

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$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal)
AC$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 3.6 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 293.0713
MS$FOCUSED_ION: PRECURSOR_M/Z 293.0703
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$SPLASH: splash10-001j-1900000000-7f054a3ea62f64b29473
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  65.0386 C5H5+ 1 65.0386 0.67
  92.0499 C6H6N+ 1 92.0495 4.28
  93.0335 C6H5O+ 1 93.0335 -0.12
  94.0653 C6H8N+ 1 94.0651 1.64
  96.0557 C4H6N3+ 1 96.0556 0.69
  108.0444 C6H6NO+ 1 108.0444 0.46
  134.0601 C8H8NO+ 1 134.06 0.52
  136.0757 C8H10NO+ 1 136.0757 0.36
  150.0549 C8H8NO2+ 1 150.055 -0.23
  156.0114 C6H6NO2S+ 1 156.0114 0.48
  158.0019 C4H4N3O2S+ 2 158.0019 0.17
  162.0663 C8H8N3O+ 1 162.0662 0.75
  185.0823 C10H9N4+ 1 185.0822 0.63
  198.0221 C8H8NO3S+ 1 198.0219 0.6
  227.0927 C12H11N4O+ 1 227.0927 -0.25
  293.0695 C12H13N4O3S+ 1 293.0703 -2.65
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  65.0386 9042.3 70
  92.0499 3073.7 23
  93.0335 7584.8 59
  94.0653 2704.9 21
  96.0557 33594.6 261
  108.0444 50593.6 394
  134.0601 128120.4 999
  136.0757 21140.2 164
  150.0549 6383.8 49
  156.0114 11830.3 92
  158.0019 11921.1 92
  162.0663 15916.8 124
  185.0823 4991.2 38
  198.0221 45205.4 352
  227.0927 21326.5 166
  293.0695 9529.7 74
//