ACCESSION: MSBNK-HBM4EU-HB002755
RECORD_TITLE: Sulfamethoxazole; ESI-QTOF; MS2; CE: 40eV; R=15000; [M+H]+
DATE: 2020.02.20
AUTHORS: Herbert Oberacher, Institute of Legal Medicine and Core Facility Metabolomics, Medical University of Innsbruck, Innsbruck, Austria
LICENSE: CC0
COPYRIGHT: Copyright (c) 2020 by Institute of Legal Medicine and Core Facility Metabolomics, Medical University of Innsbruck, Innsbruck, Austria
PUBLICATION: Oberacher H, Sasse M, Antignac J-P, Guitton Y, Debrauwer L, Jamin E L, Schulze T, Krauss M, Covaci A, Caballero-Casero N, Rosseau K, Damont A, Fenaille F, Lamoree M, Schymanski E, A European proposal for quality control and quality assurance of tandem mass spectral libraries, Environmental Sciences Europe, https://doi.org/10.1186/s12302-020-00314-9
COMMENT: CONFIDENCE Reference Standard (Level 1)
COMMENT: HBM4EU - science and policy for a healthy future (https://www.hbm4eu.eu)

CH$NAME: Sulfamethoxazole
CH$NAME: 4-Amino-N-(5-methyl-1,2-oxazol-3-yl)benzene-1-sulfonamide
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₀H₁₁N₃O₃S
CH$EXACT_MASS: 253.0521
CH$SMILES: CC1=CC(NS(=O)(=O)C2=CC=C(N)C=C2)=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$LINK: COMPTOX DTXSID8026064
CH$LINK: INCHIKEY JLKIGFTWXXRPMT-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:5329

AC$INSTRUMENT: TripleTOF 5600+SCIEX
AC$INSTRUMENT_TYPE: ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$CHROMATOGRAPHY: FLOW_RATE 20 uL/min
AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% acetic acid
AC$CHROMATOGRAPHY: SOLVENT B acetonitrile

MS$FOCUSED_ION: PRECURSOR_M/Z 254.0594
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-0a4l-8900000000-627df26d0764451b28a9
PK$NUM_PEAK: 67
PK$PEAK: m/z int. rel.int.
  53.0413 1.7 6
  54.0369 0.3 1
  55.0207 0.5 2
  56.0525 0.2 1
  63.0251 0.2 1
  65.0407 64.2 207
  66.0481 2 6
  67.0434 0.2 1
  68.0513 0.3 1
  71.0622 0.6 2
  72.0463 2.2 7
  77.0404 0.6 2
  78.0351 0.3 1
  79.0436 0.3 1
  80.051 26.4 85
  90.0354 0.4 1
  91.0559 0.3 1
  91.9956 0.2 1
  92.0506 252.5 815
  92.9795 0.2 1
  93.0584 41.8 135
  94.0661 2.7 9
  97.0408 0.4 1
  99.0563 30.3 98
  103.0426 0.3 1
  104.0504 0.6 2
  105.0457 0.8 3
  106.0534 0.8 3
  107.0611 11.4 37
  108.0451 309.4 999
  110.0604 0.4 1
  116.0501 0.8 3
  117.0458 0.2 1
  118.0532 1.7 5
  119.061 3 10
  120.0683 0.9 3
  121.0766 1.9 6
  122.006 0.3 1
  129.0454 0.6 2
  130.0527 1.1 4
  131.0608 3.6 12
  132.0687 2.5 8
  133.0637 2 7
  134.0721 0.5 1
  140.0171 0.5 1
  142.0526 0.3 1
  143.0607 3.3 11
  144.0561 0.4 1
  145.0641 1.2 4
  146.0718 19.2 62
  147.0795 19.9 64
  148.0875 1.8 6
  149.017 0.3 1
  155.0606 0.2 1
  156.0118 49.9 161
  158.0717 0.2 1
  159.0017 0.5 2
  159.0796 1.6 5
  160.0875 25.4 82
  161.0017 2 6
  167.0142 0.6 2
  169.03 0.7 2
  170.0702 0.2 1
  173.0592 1.3 4
  175.0207 0.4 1
  176.0283 1.2 4
  254.0594 0.1 0
//