MassBank Record: EA024503



 N4-Acetylsulfadimethoxine; LC-ESI-ITFT; MS2; CE: 30%; R=7500; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: EA024503
RECORD_TITLE: N4-Acetylsulfadimethoxine; LC-ESI-ITFT; MS2; CE: 30%; 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 245

CH$NAME: N4-Acetylsulfadimethoxine CH$NAME: N-[4-[(4,6-dimethoxy-2-pyrimidinyl)sulfamoyl]phenyl]acetamide CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C14H16N4O5S CH$EXACT_MASS: 352.0841 CH$SMILES: C(C)(=O)Nc1ccc(cc1)S(=O)(=O)Nc1nc(cc(n1)OC)OC CH$IUPAC: InChI=1S/C14H16N4O5S/c1-9(19)15-10-4-6-11(7-5-10)24(20,21)18-14-16-12(22-2)8-13(17-14)23-3/h4-8H,1-3H3,(H,15,19)(H,16,17,18) CH$LINK: CAS 24341-30-8 CH$LINK: PUBCHEM CID:168167 CH$LINK: INCHIKEY DQWIIKBKAIPUPY-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 147099
AC$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$MASS_SPECTROMETRY: RESOLUTION 7500 AC$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$CHROMATOGRAPHY: RETENTION_TIME 6.3 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 353.0926 MS$FOCUSED_ION: PRECURSOR_M/Z 353.0914 MS$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$SPLASH: splash10-0udi-0319000000-214f54eb5c76d95c2087 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 93.0339 C6H5O+ 1 93.0335 4.07 108.0444 C6H6NO+ 1 108.0444 0 134.0601 C8H8NO+ 1 134.06 0.37 136.0748 H14N3O3S+ 2 136.075 -1.46 148.0762 C9H10NO+ 1 148.0757 3.24 150.0545 C8H8NO2+ 2 150.055 -2.83 154.0611 C6H8N3O2+ 1 154.0611 -0.02 155.0689 C6H9N3O2+ 1 155.0689 0.01 156.0769 C6H10N3O2+ 1 156.0768 0.62 162.0663 C8H8N3O+ 2 162.0662 0.75 164.071 C9H10NO2+ 1 164.0706 2.29 198.022 C8H8NO3S+ 2 198.0219 0.35 212.0376 C9H10NO3S+ 1 212.0376 0.23 218.0229 C6H8N3O4S+ 3 218.023 -0.29 257.104 C13H13N4O2+ 1 257.1033 2.87 287.114 C14H15N4O3+ 1 287.1139 0.5 321.0655 C13H13N4O4S+ 1 321.0652 0.96 353.0917 C14H17N4O5S+ 1 353.0914 0.89 PK$NUM_PEAK: 18 PK$PEAK: m/z int. rel.int. 93.0339 5524.5 3 108.0444 44652.3 29 134.0601 74513.6 49 136.0748 6002.8 3 148.0762 6559.7 4 150.0545 12570.5 8 154.0611 24891.8 16 155.0689 87289 58 156.0769 206440 137 162.0663 24415.6 16 164.071 11628.1 7 198.022 150632.6 100 212.0376 12019.1 7 218.0229 53263.5 35 257.104 14165.5 9 287.114 131588.5 87 321.0655 44782.4 29 353.0917 1503155.5 999 //