MSBNK-CASMI_2016-SM854202.txt

ACCESSION: MSBNK-CASMI_2016-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, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1
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$LINK: CHEMSPIDER 5132
CH$LINK: COMPTOX DTXSID1023607
AC$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$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
//