ACCESSION: MSBNK-Eawag-EA018107
RECORD_TITLE: Sulfamethazine; LC-ESI-ITFT; MS2; CE: 90%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal)
AC$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$SPLASH: splash10-0avl-8900000000-d30171fd393f511058d6
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  65.0386 C5H5+ 1 65.0386 -0.25
  68.0496 C4H6N+ 1 68.0495 2.27
  80.0494 C5H6N+ 1 80.0495 -1.07
  81.0446 C4H5N2+ 1 81.0447 -1.78
  82.0652 C5H8N+ 1 82.0651 0.66
  92.0494 C6H6N+ 1 92.0495 -0.5
  93.0573 C6H7N+ 1 93.0573 0.21
  95.0603 C5H7N2+ 1 95.0604 -0.26
  96.068 C5H8N2+ 1 96.0682 -2.39
  107.0603 C6H7N2+ 1 107.0604 -0.32
  108.0443 C6H6NO+ 1 108.0444 -0.56
  110.0602 C6H8NO+ 1 110.06 1.54
  123.0788 C6H9N3+ 1 123.0791 -2.51
  124.0869 C6H10N3+ 1 124.0869 -0.43
  125.0709 C6H9N2O+ 1 125.0709 -0.23
  186.0351 C8H10O3S+ 1 186.0345 3.19
  213.1138 C12H13N4+ 1 213.1135 1.68
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
  65.0386 101123.6 656
  68.0496 13977 90
  80.0494 28930.3 187
  81.0446 3571.7 23
  82.0652 9372.8 60
  92.0494 141237.8 917
  93.0573 10311 66
  95.0603 18505.1 120
  96.068 6961.8 45
  107.0603 18372.6 119
  108.0443 142013.3 922
  110.0602 13307.5 86
  123.0788 4980.2 32
  124.0869 153833.8 999
  125.0709 20836.8 135
  186.0351 6132.7 39
  213.1138 2954.7 19
//