MassBank Record: SM854202



 Sulfadimethoxine; LC-ESI-QFT; MS2; CE: 35 NCE; R=35000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: SM854202
RECORD_TITLE: Sulfadimethoxine; LC-ESI-QFT; MS2; CE: 35 NCE; R=35000; [M+H]+
DATE: 2016.12.12
AUTHORS: Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2016 UFZ/Eawag
PUBLICATION: Schymanski, EL et al. Critical Assessment of Small Molecule Identification 2016 - Automated Methods. Submitted.
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 8542

CH$NAME: Sulfadimethoxine CH$NAME: 4-amino-N-(2,6-dimethoxypyrimidin-4-yl)benzenesulfonamide CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C12H14N4O4S CH$EXACT_MASS: 310.07358 CH$SMILES: COC1=CC(NS(=O)(=O)C2=CC=C(N)C=C2)=NC(OC)=N1 CH$IUPAC: InChI=1S/C12H14N4O4S/c1-19-11-7-10(14-12(15-11)20-2)16-21(17,18)9-5-3-8(13)4-6-9/h3-7H,13H2,1-2H3,(H,14,15,16) CH$LINK: CAS 122-11-2 CH$LINK: CHEBI 32161 CH$LINK: KEGG D01142 CH$LINK: PUBCHEM CID:5323 CH$LINK: INCHIKEY ZZORFUFYDOWNEF-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 5132
AC$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific AC$INSTRUMENT_TYPE: LC-ESI-QFT AC$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 35 (nominal) AC$MASS_SPECTROMETRY: RESOLUTION 35000 AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min AC$CHROMATOGRAPHY: RETENTION_TIME 8.004 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 311.0803 MS$FOCUSED_ION: PRECURSOR_M/Z 311.0809 MS$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$DATA_PROCESSING: WHOLE RMassBank 2.3.1
PK$SPLASH: splash10-0bt9-2917000000-c6e310b94c2dbece6ea3 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 56.0496 C3H6N+ 1 56.0495 2.43 57.0449 C2H5N2+ 1 57.0447 3.65 58.0289 C2H4NO+ 1 58.0287 3.11 65.0386 C5H5+ 1 65.0386 1.1 67.0291 C3H3N2+ 1 67.0291 0.7 68.0495 C4H6N+ 1 68.0495 0.82 72.0445 C3H6NO+ 1 72.0444 1.41 78.0338 C5H4N+ 1 78.0338 -0.32 79.0178 C5H3O+ 1 79.0178 -0.14 80.0494 C5H6N+ 1 80.0495 -0.57 81.0448 C4H5N2+ 1 81.0447 0.81 82.0287 C4H4NO+ 1 82.0287 -0.96 89.0709 C3H9N2O+ 1 89.0709 -0.63 92.0494 C6H6N+ 1 92.0495 -0.41 93.0573 C6H7N+ 1 93.0573 -0.42 96.0444 C5H6NO+ 1 96.0444 -0.01 99.0553 C4H7N2O+ 1 99.0553 0.15 108.0443 C6H6NO+ 1 108.0444 -0.4 109.0521 C6H7NO+ 1 109.0522 -0.88 110.06 C6H8NO+ 1 110.06 -0.25 120.0555 C6H6N3+ 1 120.0556 -1.11 124.0504 C5H6N3O+ 1 124.0505 -1.15 125.0583 C5H7N3O+ 1 125.0584 -0.17 126.0661 C5H8N3O+ 1 126.0662 -0.58 127.0501 C5H7N2O2+ 1 127.0502 -0.47 140.0455 C5H6N3O2+ 1 140.0455 0.3 141.0532 C5H7N3O2+ 1 141.0533 -0.61 154.061 C6H8N3O2+ 1 154.0611 -0.46 155.0688 C6H9N3O2+ 1 155.0689 -0.73 156.0113 C6H6NO2S+ 1 156.0114 -0.74 156.0767 C6H10N3O2+ 1 156.0768 -0.21 157.048 C5H7N3O3+ 1 157.0482 -1.1 170.0559 C6H8N3O3+ 1 170.056 -0.66 172.0737 C9H8N4+ 2 172.0743 -3.5 173.0583 C9H7N3O+ 2 173.0584 -0.26 201.0766 C10H9N4O+ 1 201.0771 -2.43 218.023 C6H8N3O4S+ 2 218.023 -0.21 229.072 C11H9N4O2+ 1 229.072 -0.08 230.0799 C11H10N4O2+ 1 230.0798 0.21 236.0336 C12H4N4O2+ 1 236.0329 2.99 245.1033 C12H13N4O2+ 1 245.1033 -0.08 247.1189 C12H15N4O2+ 1 247.119 -0.28 311.0808 C12H15N4O4S+ 1 311.0809 -0.25 PK$NUM_PEAK: 43 PK$PEAK: m/z int. rel.int. 56.0496 184713.2 1 57.0449 144128.2 1 58.0289 155408.8 1 65.0386 2852227.2 25 67.0291 356033.2 3 68.0495 2119146 19 72.0445 214161.2 1 78.0338 287425.6 2 79.0178 325543.6 2 80.0494 629734.1 5 81.0448 127352.2 1 82.0287 294499.1 2 89.0709 347707 3 92.0494 23718768 214 93.0573 1146715.8 10 96.0444 184696.7 1 99.0553 502557.9 4 108.0443 31600920 285 109.0521 181234.6 1 110.06 2438489.5 22 120.0555 493091 4 124.0504 331992.1 3 125.0583 754551.9 6 126.0661 573711.1 5 127.0501 2440448.8 22 140.0455 337943.5 3 141.0532 1096396.8 9 154.061 4017973.2 36 155.0688 3270263.2 29 156.0113 35233220 318 156.0767 48945592 442 157.048 301989.4 2 170.0559 213828.5 1 172.0737 162554.2 1 173.0583 4420550 39 201.0766 156892.1 1 218.023 5724092 51 229.072 172880 1 230.0799 2121862.8 19 236.0336 283609.4 2 245.1033 10231454 92 247.1189 158718.2 1 311.0808 110414192 999 //