ACCESSION: MSBNK-Eawag-EA024806
RECORD_TITLE: N4-Acetylsulfadiazine; LC-ESI-ITFT; MS2; CE: 75%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal)
AC$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$SPLASH: splash10-067i-9700000000-39247a3be8f9c01553ac
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  65.0386 C5H5+ 1 65.0386 0.82
  67.0292 C3H3N2+ 1 67.0291 1.57
  79.0541 C6H7+ 1 79.0542 -1.1
  92.0496 C6H6N+ 1 92.0495 0.92
  93.0335 C6H5O+ 1 93.0335 -0.23
  93.057 C6H7N+ 1 93.0573 -3.77
  94.0654 C6H8N+ 1 94.0651 3.45
  96.0557 C4H6N3+ 1 96.0556 0.8
  106.0652 C7H8N+ 1 106.0651 0.42
  108.0445 C6H6NO+ 1 108.0444 0.83
  134.0602 C8H8NO+ 1 134.06 1.19
  158.0016 C4H4N3O2S+ 1 158.0019 -2.05
  185.082 C10H9N4+ 1 185.0822 -0.83
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  65.0386 117103.7 999
  67.0292 3676.8 31
  79.0541 2797 23
  92.0496 28584.6 243
  93.0335 10145.9 86
  93.057 3542.3 30
  94.0654 8434.2 71
  96.0557 37782.7 322
  106.0652 8508.9 72
  108.0445 68651.6 585
  134.0602 81670.9 696
  158.0016 3727.9 31
  185.082 16018.8 136
//