ACCESSION: EA018111
RECORD_TITLE: Sulfamethazine; LC-ESI-ITFT; MS2; 60%; R=15000; [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 60 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$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)}
  65.0386 1 C5H5+ 65.0386 -0.1
  68.0495 1 C4H6N+ 68.0495 -0.08
  80.0494 1 C5H6N+ 80.0495 -0.32
  81.0448 1 C4H5N2+ 81.0447 1.05
  92.0495 1 C6H6N+ 92.0495 0.05
  93.0574 1 C6H7N+ 93.0573 1.28
  95.0604 1 C5H7N2+ 95.0604 -0.15
  96.0446 1 C5H6NO+ 96.0444 1.87
  108.0444 1 C6H6NO+ 108.0444 0.28
  110.0601 1 C6H8NO+ 110.06 0.91
  122.0713 1 C6H8N3+ 122.0713 0.46
  123.0791 1 C6H9N3+ 123.0791 0.25
  124.0869 1 C6H10N3+ 124.0869 0.13
  149.0232 1 C8H5O3+ 149.0233 -0.74
  156.0114 1 C6H6NO2S+ 156.0114 0.35
  186.0332 1 C6H8N3O2S+ 186.0332 0.09
  204.0438 1 C12H4N4+ 204.043 3.54
  213.1134 1 C12H13N4+ 213.1135 -0.34
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
  65.0386 20842.8 129
  68.0495 14313.6 88
  80.0494 2016 12
  81.0448 5092.8 31
  92.0495 86063.9 534
  93.0574 3205.2 19
  95.0604 15935.5 98
  96.0446 2839 17
  108.0444 134248.7 833
  110.0601 6953.8 43
  122.0713 11643.7 72
  123.0791 6924.8 42
  124.0869 160918.5 999
  149.0232 8288.9 51
  156.0114 34813.4 216
  186.0332 49468.6 307
  204.0438 20775.4 128
  213.1134 20278.5 125
