ACCESSION: MSBNK-Eawag-EA029805
RECORD_TITLE: Sulfamethoxazole; LC-ESI-ITFT; MS2; CE: 60%; R=7500; [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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal)
AC$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 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$SPLASH: splash10-0a4l-7900000000-8584244d965e9da53c66
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  65.0386 C5H5+ 1 65.0386 0.21
  68.0495 C4H6N+ 1 68.0495 0.51
  69.0336 C4H5O+ 1 69.0335 1.58
  78.0337 C5H4N+ 1 78.0338 -0.97
  79.0177 C5H3O+ 1 79.0178 -1.41
  80.0495 C5H6N+ 1 80.0495 0.05
  92.0495 C6H6N+ 1 92.0495 0.7
  93.0573 C6H7N+ 1 93.0573 0.1
  94.065 C6H8N+ 1 94.0651 -1.44
  96.0443 C5H6NO+ 1 96.0444 -0.52
  99.0553 C4H7N2O+ 1 99.0553 0.31
  107.0604 C6H7N2+ 1 107.0604 0.05
  108.0444 C6H6NO+ 1 108.0444 0.55
  110.0601 C6H8NO+ 1 110.06 0.09
  120.0554 C6H6N3+ 1 120.0556 -1.7
  121.0766 C7H9N2+ 1 121.076 4.5
  131.0608 C8H7N2+ 1 131.0604 3.02
  133.0628 C7H7N3+ 1 133.0634 -4.5
  143.0611 C9H7N2+ 1 143.0604 4.86
  146.0713 C8H8N3+ 1 146.0713 0.52
  147.0791 C8H9N3+ 1 147.0791 -0.06
  148.087 C8H10N3+ 1 148.0869 0.38
  156.0114 C6H6NO2S+ 1 156.0114 0.22
  160.0868 C9H10N3+ 1 160.0869 -0.59
  161.0019 C4H5N2O3S+ 1 161.0015 2.24
PK$NUM_PEAK: 25
PK$PEAK: m/z int. rel.int.
  65.0386 182710.6 176
  68.0495 109210.2 105
  69.0336 6923.8 6
  78.0337 13809 13
  79.0177 7831.7 7
  80.0495 28878.5 27
  92.0495 677957.6 653
  93.0573 221890.3 213
  94.065 13474.1 12
  96.0443 21235.3 20
  99.0553 202773.8 195
  107.0604 27893.8 26
  108.0444 1036944.7 999
  110.0601 45843.3 44
  120.0554 17871.1 17
  121.0766 6152.6 5
  131.0608 4887.1 4
  133.0628 5199.8 5
  143.0611 4541.3 4
  146.0713 35721.5 34
  147.0791 87782.4 84
  148.087 12468.1 12
  156.0114 260733.7 251
  160.0868 122765.3 118
  161.0019 11714.3 11
//