MassBank Record: EA024709



 N4-Acetylsulfamethazine; 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: EA024709
RECORD_TITLE: N4-Acetylsulfamethazine; 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 247

CH$NAME: N4-Acetylsulfamethazine CH$NAME: N-[4-[(4,6-dimethyl-2-pyrimidinyl)sulfamoyl]phenyl]acetamide CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C14H16N4O3S CH$EXACT_MASS: 320.0943 CH$SMILES: O=S(=O)(c1ccc(cc1)NC(=O)C)Nc1nc(cc(n1)C)C CH$IUPAC: InChI=1S/C14H16N4O3S/c1-9-8-10(2)16-14(15-9)18-22(20,21)13-6-4-12(5-7-13)17-11(3)19/h4-8H,1-3H3,(H,17,19)(H,15,16,18) CH$LINK: CAS 100-90-3 CH$LINK: PUBCHEM CID:66855 CH$LINK: INCHIKEY LJKAKWDUZRJNPJ-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 60219
AC$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$CHROMATOGRAPHY: RETENTION_TIME 4.5 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 321.1027 MS$FOCUSED_ION: PRECURSOR_M/Z 321.1016 MS$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$SPLASH: splash10-00di-0309000000-2b76f1faf7bbc8343209 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 93.0335 C6H5O+ 1 93.0335 -0.01 108.0444 C6H6NO+ 1 108.0444 0.09 118.0652 C8H8N+ 1 118.0651 0.54 124.0869 C6H10N3+ 1 124.0869 0.05 134.06 C8H8NO+ 2 134.06 -0.3 136.0757 C8H10NO+ 2 136.0757 -0.15 150.055 C8H8NO2+ 1 150.055 0.3 156.0114 C6H6NO2S+ 1 156.0114 0.28 162.0662 C8H8N3O+ 1 162.0662 -0.17 186.0332 C6H8N3O2S+ 2 186.0332 0.14 198.0219 C8H8NO3S+ 2 198.0219 -0.05 204.0437 C6H10N3O3S+ 3 204.0437 -0.14 255.1239 C14H15N4O+ 1 255.124 -0.5 321.1019 C14H17N4O3S+ 1 321.1016 0.88 PK$NUM_PEAK: 14 PK$PEAK: m/z int. rel.int. 93.0335 3574.4 2 108.0444 28066.6 20 118.0652 17725.6 13 124.0869 106429.2 79 134.06 54460.5 40 136.0757 21331 15 150.055 10051.3 7 156.0114 5522.7 4 162.0662 18212.1 13 186.0332 201741.6 150 198.0219 100992.1 75 204.0437 74433.7 55 255.1239 69993.6 52 321.1019 1339365.4 999 //