ACCESSION: EA029809
RECORD_TITLE: Sulfamethoxazole; LC-ESI-ITFT; MS2; 30%; 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 298
CH$NAME: Sulfamethoxazole
CH$NAME: 4-Amino-N-(5-methyl-3-isoxazolyl)benzenesulfonamide
CH$NAME: 4-amino-N-(5-methyl-1,2-oxazol-3-yl)benzenesulfonamide
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C10H11N3O3S1
CH$EXACT_MASS: 253.0521
CH$SMILES: c1(S(Nc2cc(C)on2)(=O)=O)ccc(N)cc1
CH$IUPAC: InChI=1S/C10H11N3O3S/c1-7-6-10(12-16-7)13-17(14,15)9-4-2-8(11)3-5-9/h2-6H,11H2,1H3,(H,12,13)
CH$LINK: CAS 723-46-6
CH$LINK: CHEBI 9332
CH$LINK: KEGG C07315
CH$LINK: PUBCHEM CID:5329
CH$LINK: INCHIKEY JLKIGFTWXXRPMT-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 5138
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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal)
AC$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 4.6 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 254.0603
MS$FOCUSED_ION: PRECURSOR_M/Z 254.0594
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$ANNOTATION: m/z num {formula mass error(ppm)}
  65.0385 1 C5H5+ 65.0386 -0.56
  68.0495 1 C4H6N+ 68.0495 -0.08
  72.0443 1 C3H6NO+ 72.0444 -0.56
  92.0495 1 C6H6N+ 92.0495 -0.06
  93.0573 1 C6H7N+ 93.0573 -0.01
  94.0651 1 C6H8N+ 94.0651 -0.06
  99.0553 1 C4H7N2O+ 99.0553 0.01
  107.0603 1 C6H7N2+ 107.0604 -0.23
  108.0444 1 C6H6NO+ 108.0444 0.37
  146.0713 1 C8H8N3+ 146.0713 0.04
  147.0791 1 C8H9N3+ 147.0791 -0.06
  148.0869 1 C8H10N3+ 148.0869 -0.03
  156.0114 1 C6H6NO2S+ 156.0114 0.41
  160.0869 1 C9H10N3+ 160.0869 -0.15
  161.0013 1 C4H5N2O3S+ 161.0015 -1.61
  163.0868 1 C9H11N2O+ 163.0866 1.41
  172.0867 1 C10H10N3+ 172.0869 -1.01
  173.0588 1 C9H7N3O+ 173.0584 2.52
  176.0278 1 C8H6N3S+ 176.0277 0.54
  188.0819 1 C10H10N3O+ 188.0818 0.06
  190.0974 1 C10H12N3O+ 190.0975 -0.25
  194.0382 1 C8H8N3OS+ 194.0383 -0.2
  236.0491 1 C10H10N3O2S+ 236.0488 1.25
  254.0595 1 C10H12N3O3S+ 254.0594 0.6
PK$NUM_PEAK: 24
PK$PEAK: m/z int. rel.int.
  65.0385 10112.8 11
  68.0495 9829 11
  72.0443 2081.7 2
  92.0495 157492 183
  93.0573 101975.7 119
  94.0651 18900.3 22
  99.0553 103496.8 120
  107.0603 17797.6 20
  108.0444 294146.9 343
  146.0713 23576.9 27
  147.0791 117905.8 137
  148.0869 43772.2 51
  156.0114 733915.2 857
  160.0869 141390.9 165
  161.0013 8514.8 9
  163.0868 4063.9 4
  172.0867 3389.9 3
  173.0588 2082.1 2
  176.0278 6581.2 7
  188.0819 110210.9 128
  190.0974 76564.1 89
  194.0382 38754.3 45
  236.0491 5249.8 6
  254.0595 855378 999
