ACCESSION: EA018104
RECORD_TITLE: Sulfamethazine; LC-ESI-ITFT; MS2; 45%; R=7500; [M+H]+
DATE: 2012.11.21
AUTHORS: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: http://massbank.ufz.de/MassBank/files/license.html
COPYRIGHT: Copyright (C) 2011 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$LINK: CHEMSPIDER 5136
AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$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 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$DATA_PROCESSING: WHOLE RMassBank
PK$ANNOTATION: m/z num {formula mass error(ppm)}
  65.0387 1 C5H5+ 65.0386 1.13
  68.0495 1 C4H6N+ 68.0495 0.51
  92.0495 1 C6H6N+ 92.0495 -0.17
  93.0574 1 C6H7N+ 93.0573 1.18
  95.0602 1 C5H7N2+ 95.0604 -2.05
  108.0443 1 C6H6NO+ 108.0444 -0.37
  122.0714 1 C6H8N3+ 122.0713 1.44
  123.0789 1 C6H9N3+ 123.0791 -2.02
  124.0869 1 C6H10N3+ 124.0869 -0.03
  149.0234 1 C8H5O3+ 149.0233 0.47
  156.0113 1 C6H6NO2S+ 156.0114 -0.29
  186.033 1 C6H8N3O2S+ 186.0332 -0.77
  204.0436 1 C12H4N4+ 204.043 2.9
  213.1137 1 C12H13N4+ 213.1135 0.83
  279.091 1 C12H15N4O2S+ 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
