MassBank Record: EA024809



 N4-Acetylsulfadiazine; LC-ESI-ITFT; MS2; CE: 30%; R=15000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: EA024809
RECORD_TITLE: N4-Acetylsulfadiazine; LC-ESI-ITFT; MS2; CE: 30%; R=15000; [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$LINK: CHEMSPIDER 58478
AC$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 30 % (nominal) AC$MASS_SPECTROMETRY: RESOLUTION 15000 AC$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$SPLASH: splash10-0006-0890000000-a745cb2c04555aa917c2 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 93.0335 C6H5O+ 1 93.0335 -0.12 96.0556 C4H6N3+ 1 96.0556 0.27 108.0444 C6H6NO+ 1 108.0444 -0.09 134.06 C8H8NO+ 2 134.06 -0.23 136.0756 C8H10NO+ 1 136.0757 -0.44 150.0549 C8H8NO2+ 1 150.055 -0.03 156.0113 C6H6NO2S+ 1 156.0114 -0.23 158.0018 C4H4N3O2S+ 2 158.0019 -0.15 162.0662 C8H8N3O+ 1 162.0662 0.2 198.0219 C8H8NO3S+ 1 198.0219 -0.31 227.0928 C12H11N4O+ 1 227.0927 0.28 293.0701 C12H13N4O3S+ 1 293.0703 -0.57 PK$NUM_PEAK: 12 PK$PEAK: m/z int. rel.int. 93.0335 2142.7 10 96.0556 18591.7 92 108.0444 22886 113 134.06 33044 163 136.0756 41594.8 206 150.0549 9585.1 47 156.0113 3876.2 19 158.0018 10128.9 50 162.0662 12421.2 61 198.0219 75588.9 375 227.0928 19714 97 293.0701 201337.6 999 //