ACCESSION: MSBNK-Eawag-EA018105
RECORD_TITLE: Sulfamethazine; LC-ESI-ITFT; MS2; CE: 60%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal)
AC$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$SPLASH: splash10-0abc-3900000000-10a72542fb3fce7c8e67
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  65.0386 C5H5+ 1 65.0386 -0.41
  68.0495 C4H6N+ 1 68.0495 0.06
  78.0335 C5H4N+ 1 78.0338 -4.43
  81.0447 C4H5N2+ 1 81.0447 -0.3
  92.0495 C6H6N+ 1 92.0495 -0.06
  93.0574 C6H7N+ 1 93.0573 1.5
  95.0603 C5H7N2+ 1 95.0604 -0.57
  96.0446 C5H6NO+ 1 96.0444 2.08
  108.0444 C6H6NO+ 1 108.0444 0.09
  110.0602 C6H8NO+ 1 110.06 1.54
  122.0713 C6H8N3+ 1 122.0713 0.54
  123.0792 C6H9N3+ 1 123.0791 0.74
  124.0869 C6H10N3+ 1 124.0869 0.13
  149.0233 C8H5O3+ 2 149.0233 -0.2
  156.0113 C6H6NO2S+ 1 156.0114 -0.42
  186.0333 C6H8N3O2S+ 1 186.0332 0.41
  204.0437 C12H4N4+ 1 204.043 3.1
  213.1133 C12H13N4+ 1 213.1135 -0.86
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
  65.0386 38115 117
  68.0495 29471.9 90
  78.0335 2901 8
  81.0447 6628.4 20
  92.0495 172422.4 530
  93.0574 10754.2 33
  95.0603 28828.3 88
  96.0446 4295.7 13
  108.0444 263917 812
  110.0602 10372.8 31
  122.0713 21214.7 65
  123.0792 14317.5 44
  124.0869 324526.7 999
  149.0233 10040.6 30
  156.0113 75792.2 233
  186.0333 91303.3 281
  204.0437 32794.1 100
  213.1133 39179.1 120
//