ACCESSION: EA018112
RECORD_TITLE: Sulfamethazine; LC-ESI-ITFT; MS2; 75%; 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 75 % (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 0.05
  68.0494 1 C4H6N+ 68.0495 -0.38
  80.0495 1 C5H6N+ 80.0495 0.18
  81.0447 1 C4H5N2+ 81.0447 0.07
  92.0495 1 C6H6N+ 92.0495 -0.06
  93.0575 1 C6H7N+ 93.0573 1.82
  95.0604 1 C5H7N2+ 95.0604 0.27
  96.0683 1 C5H8N2+ 96.0682 1.04
  107.0603 1 C6H7N2+ 107.0604 -0.23
  108.0444 1 C6H6NO+ 108.0444 -0.09
  110.06 1 C6H8NO+ 110.06 -0.46
  122.0712 1 C6H8N3+ 122.0713 -1.01
  123.0794 1 C6H9N3+ 123.0791 2.04
  124.0869 1 C6H10N3+ 124.0869 0.05
  125.0708 1 C6H9N2O+ 125.0709 -1.11
  149.0235 1 C8H5O3+ 149.0233 1.47
  156.011 1 C6H6NO2S+ 156.0114 -2.6
  186.0337 1 C6H8N3O2S+ 186.0332 2.67
  204.0428 1 C12H4N4+ 204.043 -1.02
  213.1132 1 C12H13N4+ 213.1135 -1.47
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
  65.0386 42536.4 320
  68.0494 13200.7 99
  80.0495 4701 35
  81.0447 4398.5 33
  92.0495 98204.1 740
  93.0575 3875.2 29
  95.0604 16275.9 122
  96.0683 4173.8 31
  107.0603 3839.4 28
  108.0444 110294.6 831
  110.06 6480.7 48
  122.0712 4363.4 32
  123.0794 4437.5 33
  124.0869 132447.2 999
  125.0708 4893.7 36
  149.0235 5225.1 39
  156.011 3234.8 24
  186.0337 5526.1 41
  204.0428 2051.5 15
  213.1132 7277.8 54
