ACCESSION: EA024801
RECORD_TITLE: N4-Acetylsulfadiazine; LC-ESI-ITFT; MS2; 35%; 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$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 35 % (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)}
  93.0336 1 C6H5O+ 93.0335 1.17
  94.0652 1 C6H8N+ 94.0651 0.58
  96.0559 1 C4H6N3+ 96.0556 2.88
  108.0444 1 C6H6NO+ 108.0444 0.18
  118.0653 1 C8H8N+ 118.0651 1.39
  134.0601 1 C8H8NO+ 134.06 0.45
  136.0758 1 C8H10NO+ 136.0757 0.81
  150.0547 1 C8H8NO2+ 150.055 -1.5
  156.0115 1 C6H6NO2S+ 156.0114 0.86
  158.0019 1 C4H4N3O2S+ 158.0019 0.48
  162.0663 1 C8H8N3O+ 162.0662 0.87
  198.022 1 C8H8NO3S+ 198.0219 0.5
  227.0929 1 C12H11N4O+ 227.0927 0.89
  251.0598 1 C10H11N4O2S+ 251.0597 0.31
  275.0598 1 C12H11N4O2S+ 275.0597 0.32
  293.0709 1 C12H13N4O3S+ 293.0703 2.26
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  93.0336 4272.8 11
  94.0652 21819.6 56
  96.0559 6819.9 17
  108.0444 29206.3 75
  118.0653 29842.2 77
  134.0601 42380.5 109
  136.0758 385106.6 999
  150.0547 9509.3 24
  156.0115 11316.2 29
  158.0019 57428 148
  162.0663 8933 23
  198.022 340247.2 882
  227.0929 83652 217
  251.0598 13922.6 36
  275.0598 76870.4 199
  293.0709 25050.9 64
