ACCESSION: MSBNK-Eawag-EA024809
RECORD_TITLE: N4-Acetylsulfadiazine; LC-ESI-ITFT; MS2; CE: 30%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal)
AC$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$SPLASH: splash10-0006-0890000000-a745cb2c04555aa917c2
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  93.0335 C6H5O+ 1 93.0335 -0.12
  96.0556 C4H6N3+ 1 96.0556 0.27
  108.0444 C6H6NO+ 1 108.0444 -0.09
  134.06 C8H8NO+ 2 134.06 -0.23
  136.0756 C8H10NO+ 1 136.0757 -0.44
  150.0549 C8H8NO2+ 1 150.055 -0.03
  156.0113 C6H6NO2S+ 1 156.0114 -0.23
  158.0018 C4H4N3O2S+ 2 158.0019 -0.15
  162.0662 C8H8N3O+ 1 162.0662 0.2
  198.0219 C8H8NO3S+ 1 198.0219 -0.31
  227.0928 C12H11N4O+ 1 227.0927 0.28
  293.0701 C12H13N4O3S+ 1 293.0703 -0.57
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  93.0335 2142.7 10
  96.0556 18591.7 92
  108.0444 22886 113
  134.06 33044 163
  136.0756 41594.8 206
  150.0549 9585.1 47
  156.0113 3876.2 19
  158.0018 10128.9 50
  162.0662 12421.2 61
  198.0219 75588.9 375
  227.0928 19714 97
  293.0701 201337.6 999
//