ACCESSION: MSBNK-Eawag-EA024805
RECORD_TITLE: N4-Acetylsulfadiazine; LC-ESI-ITFT; MS2; CE: 60%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal)
AC$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$SPLASH: splash10-001i-4900000000-405132359836ad730dbf
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  65.0386 C5H5+ 1 65.0386 -0.25
  92.0495 C6H6N+ 1 92.0495 0.7
  93.0334 C6H5O+ 1 93.0335 -0.55
  93.0573 C6H7N+ 1 93.0573 0.42
  94.0649 C6H8N+ 1 94.0651 -2.82
  96.0556 C4H6N3+ 1 96.0556 0.07
  106.0651 C7H8N+ 1 106.0651 -0.34
  108.0443 C6H6NO+ 1 108.0444 -0.37
  134.06 C8H8NO+ 2 134.06 -0.23
  136.0756 C8H10NO+ 1 136.0757 -0.37
  156.0113 C6H6NO2S+ 1 156.0114 -0.49
  158.0015 C4H4N3O2S+ 1 158.0019 -2.3
  162.0658 C8H8N3O+ 1 162.0662 -2.7
  185.0819 C10H9N4+ 1 185.0822 -1.69
  198.0223 C8H8NO3S+ 1 198.0219 1.82
  227.0928 C12H11N4O+ 1 227.0927 0.5
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  65.0386 90445.3 384
  92.0495 15785.7 67
  93.0334 16672.5 70
  93.0573 2979.5 12
  94.0649 9215.1 39
  96.0556 48255 204
  106.0651 4350.7 18
  108.0443 87213 370
  134.06 235190.5 999
  136.0756 14599.9 62
  156.0113 9393 39
  158.0015 8328.7 35
  162.0658 9269.5 39
  185.0819 17281.7 73
  198.0223 7035.6 29
  227.0928 6140.3 26
//