ACCESSION: EA024814
RECORD_TITLE: N4-Acetylsulfadiazine; LC-ESI-ITFT; MS2; 35%; R=30000; [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$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 35 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 30000
AC$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)}
  94.065 1 C6H8N+ 94.0651 -1.12
  96.0557 1 C4H6N3+ 96.0556 0.38
  108.0444 1 C6H6NO+ 108.0444 0.37
  118.065 1 C8H8N+ 118.0651 -0.64
  134.06 1 C8H8NO+ 134.06 -0.52
  136.0756 1 C8H10NO+ 136.0757 -0.52
  150.0549 1 C8H8NO2+ 150.055 -0.3
  156.0114 1 C6H6NO2S+ 156.0114 0.09
  158.0018 1 C4H4N3O2S+ 158.0019 -0.47
  162.0664 1 C8H8N3O+ 162.0662 1.24
  198.0218 1 C8H8NO3S+ 198.0219 -0.51
  227.0926 1 C12H11N4O+ 227.0927 -0.52
  251.0594 1 C10H11N4O2S+ 251.0597 -1.33
  275.0596 1 C12H11N4O2S+ 275.0597 -0.41
  293.0695 1 C12H13N4O3S+ 293.0703 -2.59
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  94.065 5059.9 53
  96.0557 2105.3 22
  108.0444 5455.5 57
  118.065 7381.3 78
  134.06 9708.7 103
  136.0756 94026.7 999
  150.0549 3302.7 35
  156.0114 1879.8 19
  158.0018 12504.7 132
  162.0664 1762.5 18
  198.0218 83321.5 885
  227.0926 18421 195
  251.0594 3509.6 37
  275.0596 14876.4 158
  293.0695 3356.9 35
