ACCESSION: MSBNK-Eawag-EA024803
RECORD_TITLE: N4-Acetylsulfadiazine; 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 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 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 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$SPLASH: splash10-0006-0790000000-5107f013ac6a3884cc0c
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  93.0334 C6H5O+ 1 93.0335 -1.09
  96.0557 C4H6N3+ 1 96.0556 1.21
  108.0444 C6H6NO+ 1 108.0444 0
  118.0652 C8H8N+ 1 118.0651 0.21
  134.06 C8H8NO+ 2 134.06 -0.08
  136.0757 C8H10NO+ 1 136.0757 0
  150.0551 C8H8NO2+ 1 150.055 0.9
  156.0119 C6H6NO2S+ 1 156.0114 3.23
  158.002 C4H4N3O2S+ 2 158.0019 0.8
  162.0662 C8H8N3O+ 1 162.0662 0.2
  198.0219 C8H8NO3S+ 1 198.0219 -0.31
  227.0926 C12H11N4O+ 1 227.0927 -0.69
  293.0703 C12H13N4O3S+ 1 293.0703 0.14
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  93.0334 3884.2 9
  96.0557 31842.8 77
  108.0444 36029.7 87
  118.0652 3549.9 8
  134.06 66912.9 163
  136.0757 76404.3 186
  150.0551 11241.9 27
  156.0119 5556 13
  158.002 22473.6 54
  162.0662 21119.2 51
  198.0219 136800.2 333
  227.0926 49913 121
  293.0703 409436.3 999
//