ACCESSION: MSBNK-Eawag-EA024814
RECORD_TITLE: N4-Acetylsulfadiazine; LC-ESI-ITFT; MS2; CE: 35%; R=30000; [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 30000
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$SPLASH: splash10-000j-0910000000-5b51b36921b17c62535c
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  94.065 C6H8N+ 1 94.0651 -1.12
  96.0557 C4H6N3+ 1 96.0556 0.38
  108.0444 C6H6NO+ 1 108.0444 0.37
  118.065 C8H8N+ 2 118.0651 -0.64
  134.06 C8H8NO+ 2 134.06 -0.52
  136.0756 C8H10NO+ 1 136.0757 -0.52
  150.0549 C8H8NO2+ 1 150.055 -0.3
  156.0114 C6H6NO2S+ 1 156.0114 0.09
  158.0018 C4H4N3O2S+ 2 158.0019 -0.47
  162.0664 C8H8N3O+ 1 162.0662 1.24
  198.0218 C8H8NO3S+ 1 198.0219 -0.51
  227.0926 C12H11N4O+ 1 227.0927 -0.52
  251.0594 C10H11N4O2S+ 1 251.0597 -1.33
  275.0596 C12H11N4O2S+ 1 275.0597 -0.41
  293.0695 C12H13N4O3S+ 1 293.0703 -2.59
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  94.065 5059.9 53
  96.0557 2105.3 22
  108.0444 5455.5 57
  118.065 7381.3 78
  134.06 9708.7 103
  136.0756 94026.7 999
  150.0549 3302.7 35
  156.0114 1879.8 19
  158.0018 12504.7 132
  162.0664 1762.5 18
  198.0218 83321.5 885
  227.0926 18421 195
  251.0594 3509.6 37
  275.0596 14876.4 158
  293.0695 3356.9 35
//