MassBank Record: EA024711



 N4-Acetylsulfamethazine; LC-ESI-ITFT; MS2; CE: 60%; R=15000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: EA024711
RECORD_TITLE: N4-Acetylsulfamethazine; LC-ESI-ITFT; MS2; CE: 60%; 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 60 % (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$SPLASH: splash10-05ai-2910000000-1d1ec796f39aaa6748aa PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 65.0386 C5H5+ 1 65.0386 0.36 68.0495 C4H6N+ 1 68.0495 0.06 80.0495 C5H6N+ 1 80.0495 -0.07 81.0447 C4H5N2+ 1 81.0447 0.31 92.0495 C6H6N+ 1 92.0495 0.16 93.0335 C6H5O+ 1 93.0335 0.42 93.0574 C6H7N+ 1 93.0573 1.5 94.0651 C6H8N+ 1 94.0651 -0.38 95.0604 C5H7N2+ 1 95.0604 -0.05 96.0682 C5H8N2+ 1 96.0682 0 105.045 C6H5N2+ 1 105.0447 2.81 106.0651 C7H8N+ 1 106.0651 -0.15 107.0603 C6H7N2+ 1 107.0604 -0.7 108.0444 C6H6NO+ 1 108.0444 0.37 116.0577 C4H8N2O2+ 1 116.058 -2.4 118.0655 C8H8N+ 1 118.0651 3 122.0713 C6H8N3+ 1 122.0713 0.3 123.0791 C6H9N3+ 1 123.0791 0.17 124.087 C6H10N3+ 1 124.0869 0.37 125.0709 C6H9N2O+ 1 125.0709 0.09 134.0601 C8H8NO+ 1 134.06 0.45 136.0756 C8H10NO+ 2 136.0757 -0.66 150.055 C8H8NO2+ 1 150.055 0.17 156.0112 C6H6NO2S+ 1 156.0114 -0.81 162.0661 C8H8N3O+ 1 162.0662 -0.54 186.0332 C6H8N3O2S+ 2 186.0332 0.03 198.0219 C8H8NO3S+ 2 198.0219 -0.05 204.0437 C6H10N3O3S+ 3 204.0437 -0.04 212.1055 C12H12N4+ 1 212.1056 -0.46 213.1134 C12H13N4+ 1 213.1135 -0.15 214.0974 C12H12N3O+ 1 214.0975 -0.27 255.1239 C14H15N4O+ 1 255.124 -0.46 PK$NUM_PEAK: 32 PK$PEAK: m/z int. rel.int. 65.0386 126494.1 347 68.0495 7021.5 19 80.0495 2590.1 7 81.0447 8163.8 22 92.0495 22743.7 62 93.0335 23424.9 64 93.0574 9170.8 25 94.0651 9411.9 25 95.0604 34346.9 94 96.0682 18820.5 51 105.045 2751.3 7 106.0651 7084.7 19 107.0603 2300.5 6 108.0444 144904.8 398 116.0577 1569 4 118.0655 3689.3 10 122.0713 26816.7 73 123.0791 119272 327 124.087 197857.4 543 125.0709 8842.4 24 134.0601 363522.1 999 136.0756 9983.5 27 150.055 3070.7 8 156.0112 16432.7 45 162.0661 11365.9 31 186.0332 63751.3 175 198.0219 10918.6 30 204.0437 32465.3 89 212.1055 14197.9 39 213.1134 36186.3 99 214.0974 9298.6 25 255.1239 62547.8 171 //