ACCESSION: MSBNK-Eawag-EA024801
RECORD_TITLE: N4-Acetylsulfadiazine; LC-ESI-ITFT; MS2; CE: 35%; 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 CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 35 % (nominal)
AC$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$SPLASH: splash10-000j-0910000000-dea3c203e52094a39eff
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  93.0336 C6H5O+ 1 93.0335 1.17
  94.0652 C6H8N+ 1 94.0651 0.58
  96.0559 C4H6N3+ 1 96.0556 2.88
  108.0444 C6H6NO+ 1 108.0444 0.18
  118.0653 C8H8N+ 1 118.0651 1.39
  134.0601 C8H8NO+ 1 134.06 0.45
  136.0758 C8H10NO+ 1 136.0757 0.81
  150.0547 C8H8NO2+ 1 150.055 -1.5
  156.0115 C6H6NO2S+ 1 156.0114 0.86
  158.0019 C4H4N3O2S+ 2 158.0019 0.48
  162.0663 C8H8N3O+ 1 162.0662 0.87
  198.022 C8H8NO3S+ 1 198.0219 0.5
  227.0929 C12H11N4O+ 1 227.0927 0.89
  251.0598 C10H11N4O2S+ 1 251.0597 0.31
  275.0598 C12H11N4O2S+ 1 275.0597 0.32
  293.0709 C12H13N4O3S+ 1 293.0703 2.26
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  93.0336 4272.8 11
  94.0652 21819.6 56
  96.0559 6819.9 17
  108.0444 29206.3 75
  118.0653 29842.2 77
  134.0601 42380.5 109
  136.0758 385106.6 999
  150.0547 9509.3 24
  156.0115 11316.2 29
  158.0019 57428 148
  162.0663 8933 23
  198.022 340247.2 882
  227.0929 83652 217
  251.0598 13922.6 36
  275.0598 76870.4 199
  293.0709 25050.9 64
//