MassBank Record: EA024501



 N4-Acetylsulfadimethoxine; LC-ESI-ITFT; MS2; CE: 35%; R=7500; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: EA024501
RECORD_TITLE: N4-Acetylsulfadimethoxine; LC-ESI-ITFT; MS2; CE: 35%; 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$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID AC$MASS_SPECTROMETRY: COLLISION_ENERGY 35 % (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$SPLASH: splash10-0abi-0973000000-ce0cdd2472583863b265 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 108.0444 C6H6NO+ 1 108.0444 0.55 116.049 C8H6N+ 2 116.0495 -3.67 118.0654 C8H8N+ 1 118.0651 2.32 127.0504 C5H7N2O2+ 1 127.0502 1.23 134.0601 C8H8NO+ 1 134.06 0.59 136.0756 C8H10NO+ 2 136.0757 -0.96 141.0531 C5H7N3O2+ 1 141.0533 -1.05 142.061 C5H8N3O2+ 1 142.0611 -0.87 148.0758 C9H10NO+ 1 148.0757 0.81 150.0547 C8H8NO2+ 2 150.055 -1.43 154.0614 C6H8N3O2+ 1 154.0611 1.86 155.0689 C6H9N3O2+ 1 155.0689 -0.31 156.077 C6H10N3O2+ 1 156.0768 1.58 164.0708 C9H10NO2+ 1 164.0706 1.25 170.0557 C6H8N3O3+ 1 170.056 -1.69 198.0221 C8H8NO3S+ 2 198.0219 0.7 212.0377 C9H10NO3S+ 1 212.0376 0.66 218.0231 C6H8N3O4S+ 3 218.023 0.54 245.1044 C12H13N4O2+ 2 245.1033 4.4 257.1035 C13H13N4O2+ 1 257.1033 0.58 272.0903 C13H12N4O3+ 1 272.0904 -0.41 286.1055 C14H14N4O3+ 1 286.106 -1.96 287.1141 C14H15N4O3+ 1 287.1139 0.92 311.0815 C12H15N4O4S+ 2 311.0809 2.15 312.0663 C12H14N3O5S+ 1 312.0649 4.52 321.0653 C13H13N4O4S+ 1 321.0652 0.4 335.0809 C14H15N4O4S+ 1 335.0809 0.2 PK$NUM_PEAK: 27 PK$PEAK: m/z int. rel.int. 108.0444 54696.1 94 116.049 3652.3 6 118.0654 5703.1 9 127.0504 10984.7 19 134.0601 73340 127 136.0756 3653.4 6 141.0531 12340.7 21 142.061 3744 6 148.0758 15396 26 150.0547 14294.3 24 154.0614 21171.7 36 155.0689 28499 49 156.077 575857.8 999 164.0708 41497.4 71 170.0557 13119.8 22 198.0221 354880.5 615 212.0377 68403.9 118 218.0231 206420 358 245.1044 4327.9 7 257.1035 178237.8 309 272.0903 7462 12 286.1055 3512.3 6 287.1141 575540.2 998 311.0815 16775.9 29 312.0663 3894.3 6 321.0653 482576.9 837 335.0809 20853.6 36 //