MassBank Record: UF409904



 Sulfadimidin / sulfamethazin; LC-ESI-ITFT; MS2; CE: 55; R=15000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: UF409904
RECORD_TITLE: Sulfadimidin / sulfamethazin; LC-ESI-ITFT; MS2; CE: 55; R=15000; [M+H]+
DATE: 2017.01.05
AUTHORS: Schulze T, Krauss M, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2017
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 4099

CH$NAME: Sulfadimidin / sulfamethazin CH$NAME: Sulfamethazine CH$NAME: 4-Amino-N-(4,6-dimethylpyrimidin-2-yl)benzenesulfonamide CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C12H14N4O2S CH$EXACT_MASS: 278.0837 CH$SMILES: CC1=CC(C)=NC(NS(=O)(=O)C2=CC=C(N)C=C2)=N1 CH$IUPAC: InChI=1S/C12H14N4O2S/c1-8-7-9(2)15-12(14-8)16-19(17,18)11-5-3-10(13)4-6-11/h3-7H,13H2,1-2H3,(H,14,15,16) CH$LINK: CAS 57-68-1 CH$LINK: CHEBI 102265 CH$LINK: KEGG D02436 CH$LINK: PUBCHEM CID:5327 CH$LINK: INCHIKEY ASWVTGNCAZCNNR-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 5136
AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific AC$INSTRUMENT_TYPE: LC-ESI-ITFT AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID AC$MASS_SPECTROMETRY: COLLISION_ENERGY 55 (nominal) AC$MASS_SPECTROMETRY: RESOLUTION 15000 AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 80/20 at 3.2 min, 5/95 at 17.8 min, 5/95 at 37.8 min, 90/10 at 37.9 min, 90/10 at 47 min AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min AC$CHROMATOGRAPHY: RETENTION_TIME 15.703 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 163.1328 MS$FOCUSED_ION: PRECURSOR_M/Z 279.091 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included MS$DATA_PROCESSING: WHOLE RMassBank 2.2.1
PK$SPLASH: splash10-000i-0910000000-6ba4c4c069a0eec7ba03 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 92.0496 C6H6N+ 1 92.0495 1.41 95.0605 C5H7N2+ 1 95.0604 1.43 108.0445 C6H6NO+ 1 108.0444 1.32 122.0715 C6H8N3+ 1 122.0713 1.74 124.0871 C6H10N3+ 1 124.0869 1.16 149.0235 C8H5O3+ 2 149.0233 1.24 156.0116 C6H6NO2S+ 1 156.0114 1.34 174.0221 C12H2N2+ 1 174.0212 4.86 186.0333 C6H8N3O2S+ 1 186.0332 0.89 203.0595 C6H11N4O2S+ 1 203.0597 -1.15 204.044 C12H4N4+ 1 204.043 4.88 213.1138 C12H13N4+ 1 213.1135 1.53 218.0597 C7H12N3O3S+ 1 218.0594 1.52 261.081 C12H13N4OS+ 1 261.0805 1.97 279.0911 C12H15N4O2S+ 1 279.091 0.36 PK$NUM_PEAK: 15 PK$PEAK: m/z int. rel.int. 92.0496 27772.8 16 95.0605 3314.1 1 108.0445 27105.7 15 122.0715 9992.3 5 124.0871 195347.8 113 149.0235 53276.9 30 156.0116 189496.8 109 174.0221 3110.3 1 186.0333 1722894.5 999 203.0595 22092.8 12 204.044 247245.1 143 213.1138 29126.8 16 218.0597 8457 4 261.081 17410.2 10 279.0911 2783 1 //