ACCESSION: MSBNK-Eawag-EA018104
RECORD_TITLE: Sulfamethazine; LC-ESI-ITFT; MS2; CE: 45%; 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 181

CH$NAME: Sulfamethazine
CH$NAME: 4-amino-N-(4,6-dimethylpyrimidin-2-yl)benzenesulfonamide
CH$NAME: 4-amino-N-(4,6-dimethyl-2-pyrimidinyl)benzenesulfonamide
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₂H₁₄N₄O₂S
CH$EXACT_MASS: 278.0837
CH$SMILES: c1(S(Nc2nc(cc(n2)C)C)(=O)=O)ccc(N)cc1
CH$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: KEGG D02436
CH$LINK: PUBCHEM CID:5327
CH$LINK: INCHIKEY ASWVTGNCAZCNNR-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 5136
CH$LINK: COMPTOX DTXSID6021290

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 HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal)
AC$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 3.9 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 279.0918
MS$FOCUSED_ION: PRECURSOR_M/Z 279.091
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$SPLASH: splash10-0abi-1910000000-5d3d9cc74470d1da9673
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  65.0387 C5H5+ 1 65.0386 1.13
  68.0495 C4H6N+ 1 68.0495 0.51
  92.0495 C6H6N+ 1 92.0495 -0.17
  93.0574 C6H7N+ 1 93.0573 1.18
  95.0602 C5H7N2+ 1 95.0604 -2.05
  108.0443 C6H6NO+ 1 108.0444 -0.37
  122.0714 C6H8N3+ 1 122.0713 1.44
  123.0789 C6H9N3+ 1 123.0791 -2.02
  124.0869 C6H10N3+ 1 124.0869 -0.03
  149.0234 C8H5O3+ 2 149.0233 0.47
  156.0113 C6H6NO2S+ 1 156.0114 -0.29
  186.033 C6H8N3O2S+ 1 186.0332 -0.77
  204.0436 C12H4N4+ 1 204.043 2.9
  213.1137 C12H13N4+ 1 213.1135 0.83
  279.091 C12H15N4O2S+ 1 279.091 -0.05
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  65.0387 13116.2 39
  68.0495 18097.5 55
  92.0495 103551.4 314
  93.0574 5847 17
  95.0602 6955.1 21
  108.0443 216062.6 656
  122.0714 11235.6 34
  123.0789 7888.9 23
  124.0869 328701.3 999
  149.0234 13378 40
  156.0113 228145 693
  186.033 271026.7 823
  204.0436 114114.6 346
  213.1137 53399.8 162
  279.091 54783.9 166
//