ACCESSION: MSBNK-Eawag-EA024807
RECORD_TITLE: N4-Acetylsulfadiazine; LC-ESI-ITFT; MS2; CE: 90%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal)
AC$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$SPLASH: splash10-014i-9300000000-b11723b46af26f466468
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  65.0386 C5H5+ 1 65.0386 -0.1
  67.0288 C3H3N2+ 1 67.0291 -3.65
  79.0541 C6H7+ 1 79.0542 -1.1
  92.0495 C6H6N+ 1 92.0495 0.05
  93.0337 C6H5O+ 1 93.0335 2.35
  93.0572 C6H7N+ 1 93.0573 -1.51
  94.065 C6H8N+ 1 94.0651 -1.02
  96.0556 C4H6N3+ 1 96.0556 -0.04
  106.0652 C7H8N+ 1 106.0651 0.98
  108.0444 C6H6NO+ 1 108.0444 -0.19
  110.0599 C6H8NO+ 1 110.06 -1.18
  134.0603 C8H8NO+ 1 134.06 1.79
  168.0562 C10H6N3+ 3 168.0556 3.31
  185.0816 C10H9N4+ 1 185.0822 -3.2
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  65.0386 110944.7 999
  67.0288 2833.7 25
  79.0541 5467.5 49
  92.0495 30791.5 277
  93.0337 3506.6 31
  93.0572 3762.5 33
  94.065 3859.8 34
  96.0556 26696.2 240
  106.0652 8272.8 74
  108.0444 45234.4 407
  110.0599 4974.5 44
  134.0603 13282.5 119
  168.0562 4300.3 38
  185.0816 7065.6 63
//