ACCESSION: EA024804
RECORD_TITLE: N4-Acetylsulfadiazine; LC-ESI-ITFT; MS2; 45%; R=7500; [M+H]+
DATE: 2012.11.21
AUTHORS: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: http://massbank.ufz.de/MassBank/files/license.html
COPYRIGHT: Copyright (C) 2011 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$LINK: CHEMSPIDER 58478
AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (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$DATA_PROCESSING: WHOLE RMassBank
PK$ANNOTATION: m/z num {formula mass error(ppm)}
  65.0386 1 C5H5+ 65.0386 0.98
  93.0334 1 C6H5O+ 93.0335 -0.98
  96.0556 1 C4H6N3+ 96.0556 -0.45
  108.0444 1 C6H6NO+ 108.0444 -0.19
  134.06 1 C8H8NO+ 134.06 -0.08
  136.0755 1 C8H10NO+ 136.0757 -1.03
  150.0549 1 C8H8NO2+ 150.055 -0.63
  156.0113 1 C6H6NO2S+ 156.0114 -0.42
  158.0017 1 C4H4N3O2S+ 158.0019 -1.23
  162.066 1 C8H8N3O+ 162.0662 -0.98
  185.0825 1 C10H9N4+ 185.0822 1.61
  198.0219 1 C8H8NO3S+ 198.0219 -0.2
  227.0924 1 C12H11N4O+ 227.0927 -1.53
  293.0706 1 C12H13N4O3S+ 293.0703 0.9
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  65.0386 18016.6 74
  93.0334 15911.2 66
  96.0556 64697.6 268
  108.0444 110610.5 459
  134.06 240673.3 999
  136.0755 39554.4 164
  150.0549 8496.4 35
  156.0113 15108.2 62
  158.0017 26346.8 109
  162.066 34397.4 142
  185.0825 9783.8 40
  198.0219 88160.3 365
  227.0924 41152.9 170
  293.0706 24234.5 100
