ACCESSION: MSBNK-Eawag-EA029809
RECORD_TITLE: Sulfamethoxazole; LC-ESI-ITFT; MS2; CE: 30%; R=15000; [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 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$FORMULA: C₁₀H₁₁N₃O₃S
CH$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
CH$LINK: COMPTOX DTXSID8026064

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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal)
AC$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: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 1.3.1

PK$SPLASH: splash10-0pb9-2940000000-cf1c49b6edd74e0db359
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  65.0385 C5H5+ 1 65.0386 -0.56
  68.0495 C4H6N+ 1 68.0495 -0.08
  72.0443 C3H6NO+ 1 72.0444 -0.56
  92.0495 C6H6N+ 1 92.0495 -0.06
  93.0573 C6H7N+ 1 93.0573 -0.01
  94.0651 C6H8N+ 1 94.0651 -0.06
  99.0553 C4H7N2O+ 1 99.0553 0.01
  107.0603 C6H7N2+ 1 107.0604 -0.23
  108.0444 C6H6NO+ 1 108.0444 0.37
  146.0713 C8H8N3+ 1 146.0713 0.04
  147.0791 C8H9N3+ 1 147.0791 -0.06
  148.0869 C8H10N3+ 1 148.0869 -0.03
  156.0114 C6H6NO2S+ 1 156.0114 0.41
  160.0869 C9H10N3+ 1 160.0869 -0.15
  161.0013 C4H5N2O3S+ 1 161.0015 -1.61
  163.0868 C9H11N2O+ 1 163.0866 1.41
  172.0867 C10H10N3+ 1 172.0869 -1.01
  173.0588 C9H7N3O+ 1 173.0584 2.52
  176.0278 C8H6N3S+ 1 176.0277 0.54
  188.0819 C10H10N3O+ 1 188.0818 0.06
  190.0974 C10H12N3O+ 1 190.0975 -0.25
  194.0382 C8H8N3OS+ 1 194.0383 -0.2
  236.0491 C10H10N3O2S+ 1 236.0488 1.25
  254.0595 C10H12N3O3S+ 1 254.0594 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
//