MassBank Record: EA024805



 N4-Acetylsulfadiazine; LC-ESI-ITFT; MS2; CE: 60%; R=7500; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: EA024805
RECORD_TITLE: N4-Acetylsulfadiazine; LC-ESI-ITFT; MS2; CE: 60%; R=7500; [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 60 % (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$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included MS$DATA_PROCESSING: WHOLE RMassBank 1.3.1
PK$SPLASH: splash10-001i-4900000000-405132359836ad730dbf PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 65.0386 C5H5+ 1 65.0386 -0.25 92.0495 C6H6N+ 1 92.0495 0.7 93.0334 C6H5O+ 1 93.0335 -0.55 93.0573 C6H7N+ 1 93.0573 0.42 94.0649 C6H8N+ 1 94.0651 -2.82 96.0556 C4H6N3+ 1 96.0556 0.07 106.0651 C7H8N+ 1 106.0651 -0.34 108.0443 C6H6NO+ 1 108.0444 -0.37 134.06 C8H8NO+ 2 134.06 -0.23 136.0756 C8H10NO+ 1 136.0757 -0.37 156.0113 C6H6NO2S+ 1 156.0114 -0.49 158.0015 C4H4N3O2S+ 1 158.0019 -2.3 162.0658 C8H8N3O+ 1 162.0662 -2.7 185.0819 C10H9N4+ 1 185.0822 -1.69 198.0223 C8H8NO3S+ 1 198.0219 1.82 227.0928 C12H11N4O+ 1 227.0927 0.5 PK$NUM_PEAK: 16 PK$PEAK: m/z int. rel.int. 65.0386 90445.3 384 92.0495 15785.7 67 93.0334 16672.5 70 93.0573 2979.5 12 94.0649 9215.1 39 96.0556 48255 204 106.0651 4350.7 18 108.0443 87213 370 134.06 235190.5 999 136.0756 14599.9 62 156.0113 9393 39 158.0015 8328.7 35 162.0658 9269.5 39 185.0819 17281.7 73 198.0223 7035.6 29 227.0928 6140.3 26 //