ACCESSION: MSBNK-Eawag-EA024804
RECORD_TITLE: N4-Acetylsulfadiazine; LC-ESI-ITFT; MS2; CE: 45%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal)
AC$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$SPLASH: splash10-053s-1910000000-2e25e5c3a03276c31e34
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  65.0386 C5H5+ 1 65.0386 0.98
  93.0334 C6H5O+ 1 93.0335 -0.98
  96.0556 C4H6N3+ 1 96.0556 -0.45
  108.0444 C6H6NO+ 1 108.0444 -0.19
  134.06 C8H8NO+ 2 134.06 -0.08
  136.0755 C8H10NO+ 1 136.0757 -1.03
  150.0549 C8H8NO2+ 1 150.055 -0.63
  156.0113 C6H6NO2S+ 1 156.0114 -0.42
  158.0017 C4H4N3O2S+ 1 158.0019 -1.23
  162.066 C8H8N3O+ 1 162.0662 -0.98
  185.0825 C10H9N4+ 1 185.0822 1.61
  198.0219 C8H8NO3S+ 1 198.0219 -0.2
  227.0924 C12H11N4O+ 1 227.0927 -1.53
  293.0706 C12H13N4O3S+ 1 293.0703 0.9
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  65.0386 18016.6 74
  93.0334 15911.2 66
  96.0556 64697.6 268
  108.0444 110610.5 459
  134.06 240673.3 999
  136.0755 39554.4 164
  150.0549 8496.4 35
  156.0113 15108.2 62
  158.0017 26346.8 109
  162.066 34397.4 142
  185.0825 9783.8 40
  198.0219 88160.3 365
  227.0924 41152.9 170
  293.0706 24234.5 100
//