MassBank Record: EA024814



 N4-Acetylsulfadiazine; LC-ESI-ITFT; MS2; CE: 35%; R=30000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: EA024814
RECORD_TITLE: N4-Acetylsulfadiazine; LC-ESI-ITFT; MS2; CE: 35%; R=30000; [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$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID AC$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$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included MS$DATA_PROCESSING: WHOLE RMassBank 1.3.1
PK$SPLASH: splash10-000j-0910000000-5b51b36921b17c62535c PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 94.065 C6H8N+ 1 94.0651 -1.12 96.0557 C4H6N3+ 1 96.0556 0.38 108.0444 C6H6NO+ 1 108.0444 0.37 118.065 C8H8N+ 2 118.0651 -0.64 134.06 C8H8NO+ 2 134.06 -0.52 136.0756 C8H10NO+ 1 136.0757 -0.52 150.0549 C8H8NO2+ 1 150.055 -0.3 156.0114 C6H6NO2S+ 1 156.0114 0.09 158.0018 C4H4N3O2S+ 2 158.0019 -0.47 162.0664 C8H8N3O+ 1 162.0662 1.24 198.0218 C8H8NO3S+ 1 198.0219 -0.51 227.0926 C12H11N4O+ 1 227.0927 -0.52 251.0594 C10H11N4O2S+ 1 251.0597 -1.33 275.0596 C12H11N4O2S+ 1 275.0597 -0.41 293.0695 C12H13N4O3S+ 1 293.0703 -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 //