ACCESSION: EA024806
RECORD_TITLE: N4-Acetylsulfadiazine; LC-ESI-ITFT; MS2; 75%; 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 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$DATA_PROCESSING: WHOLE RMassBank
PK$ANNOTATION: m/z num {formula mass error(ppm)}
  65.0386 1 C5H5+ 65.0386 0.82
  67.0292 1 C3H3N2+ 67.0291 1.57
  79.0541 1 C6H7+ 79.0542 -1.1
  92.0496 1 C6H6N+ 92.0495 0.92
  93.0335 1 C6H5O+ 93.0335 -0.23
  93.057 1 C6H7N+ 93.0573 -3.77
  94.0654 1 C6H8N+ 94.0651 3.45
  96.0557 1 C4H6N3+ 96.0556 0.8
  106.0652 1 C7H8N+ 106.0651 0.42
  108.0445 1 C6H6NO+ 108.0444 0.83
  134.0602 1 C8H8NO+ 134.06 1.19
  158.0016 1 C4H4N3O2S+ 158.0019 -2.05
  185.082 1 C10H9N4+ 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
