ACCESSION: MSBNK-CASMI_2016-SM856302
RECORD_TITLE: Sulfamethoxazole; LC-ESI-QFT; MS2; CE: 35 NCE; R=35000; [M+H]+
DATE: 2016.12.12
AUTHORS: Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2016 UFZ/Eawag
PUBLICATION: Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 8563

CH$NAME: Sulfamethoxazole
CH$NAME: 4-amino-N-(5-methyl-1,2-oxazol-3-yl)benzenesulfonamide
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₀H₁₁N₃O₃S
CH$EXACT_MASS: 253.05211
CH$SMILES: Cc1cc(NS(=O)(=O)c2ccc(N)cc2)no1
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 D00447
CH$LINK: PUBCHEM CID:5329
CH$LINK: INCHIKEY JLKIGFTWXXRPMT-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 5138
CH$LINK: COMPTOX DTXSID8026064

AC$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 35 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 5.918 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 189.1019
MS$FOCUSED_ION: PRECURSOR_M/Z 254.0594
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.3.1

PK$SPLASH: splash10-0pb9-4930000000-0673f294c7ef0fcc9fc5
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  54.0341 C3H4N+ 1 54.0338 4.37
  55.018 C3H3O+ 1 55.0178 2.93
  65.0387 C5H5+ 1 65.0386 1.21
  68.0495 C4H6N+ 1 68.0495 1.05
  69.0335 C4H5O+ 1 69.0335 0.74
  72.0445 C3H6NO+ 1 72.0444 1.52
  78.0338 C5H4N+ 1 78.0338 -0.03
  79.0178 C5H3O+ 1 79.0178 -0.23
  80.0495 C5H6N+ 1 80.0495 0.1
  92.0494 C6H6N+ 1 92.0495 -0.32
  93.0573 C6H7N+ 1 93.0573 -0.34
  94.0651 C6H8N+ 1 94.0651 -0.26
  95.0365 C5H5NO+ 1 95.0366 -0.34
  96.0444 C5H6NO+ 1 96.0444 -0.33
  97.0397 C4H5N2O+ 1 97.0396 0.39
  99.0553 C4H7N2O+ 1 99.0553 -0.31
  107.0603 C6H7N2+ 1 107.0604 -0.25
  108.0444 C6H6NO+ 1 108.0444 -0.33
  109.0521 C6H7NO+ 1 109.0522 -0.95
  110.06 C6H8NO+ 1 110.06 -0.25
  119.0603 C7H7N2+ 1 119.0604 -0.57
  120.0555 C6H6N3+ 1 120.0556 -1.42
  121.076 C7H9N2+ 1 121.076 -0.04
  131.0603 C8H7N2+ 1 131.0604 -0.76
  132.0681 C8H8N2+ 1 132.0682 -0.88
  133.0633 C7H7N3+ 1 133.0634 -0.98
  133.076 C8H9N2+ 1 133.076 -0.2
  143.0603 C9H7N2+ 1 143.0604 -0.87
  145.0761 C9H9N2+ 1 145.076 0.62
  146.0712 C8H8N3+ 1 146.0713 -0.56
  147.079 C8H9N3+ 1 147.0791 -0.52
  148.0868 C8H10N3+ 1 148.0869 -0.57
  156.0113 C6H6NO2S+ 1 156.0114 -0.64
  160.0869 C9H10N3+ 1 160.0869 -0.43
  161.0014 C4H5N2O3S+ 1 161.0015 -0.92
  161.0708 C9H9N2O+ 1 161.0709 -0.75
  163.0866 C9H11N2O+ 1 163.0866 -0.22
  172.0868 C10H10N3+ 1 172.0869 -0.86
  173.0584 C9H7N3O+ 1 173.0584 0.1
  174.022 C6H8NO3S+ 1 174.0219 0.1
  174.0787 C10H10N2O+ 1 174.0788 -0.16
  176.0276 C8H6N3S+ 1 176.0277 -0.33
  188.0818 C10H10N3O+ 1 188.0818 -0.28
  190.0975 C10H12N3O+ 1 190.0975 -0.16
  194.0382 C8H8N3OS+ 1 194.0383 -0.08
  254.0593 C10H12N3O3S+ 1 254.0594 -0.34
PK$NUM_PEAK: 46
PK$PEAK: m/z int. rel.int.
  54.0341 61865 2
  55.018 27570.9 1
  65.0387 1389862.2 50
  68.0495 1160704.8 42
  69.0335 124020.1 4
  72.0445 146306.6 5
  78.0338 193812.3 7
  79.0178 236780.9 8
  80.0495 444617.5 16
  92.0494 13215093 481
  93.0573 5276393.5 192
  94.0651 792903.8 28
  95.0365 35468.6 1
  96.0444 174597.9 6
  97.0397 33880 1
  99.0553 5347773.5 195
  107.0603 1134192.9 41
  108.0444 17184886 626
  109.0521 33153.3 1
  110.06 1375675.4 50
  119.0603 77337.8 2
  120.0555 180552.6 6
  121.076 139607.3 5
  131.0603 199390.2 7
  132.0681 108077.2 3
  133.0633 95080.5 3
  133.076 78722.5 2
  143.0603 72498.2 2
  145.0761 81453.9 2
  146.0712 1211900.2 44
  147.079 4256204.5 155
  148.0868 916825.1 33
  156.0113 25397666 926
  160.0869 3602029.8 131
  161.0014 349788.3 12
  161.0708 70432.2 2
  163.0866 40525.4 1
  172.0868 61743.6 2
  173.0584 95803.2 3
  174.022 204228.9 7
  174.0787 34366.3 1
  176.0276 241352.3 8
  188.0818 3804517.5 138
  190.0975 1162707.1 42
  194.0382 890155.6 32
  254.0593 27393532 999
//