ACCESSION: MSBNK-HBM4EU-HB002754
RECORD_TITLE: Sulfamethoxazole; ESI-QTOF; MS2; CE: 35eV; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 35 eV
AC$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$SPLASH: splash10-0a4l-5900000000-9b19ccee5917a47cc3cb
PK$NUM_PEAK: 68
PK$PEAK: m/z int. rel.int.
  53.0412 0.9 3
  55.0212 0.3 1
  56.0522 0.2 1
  65.0408 35.9 117
  66.0482 1.2 4
  67.0438 0.3 1
  68.0511 0.5 2
  71.0621 0.5 1
  72.0462 1.5 5
  77.0404 0.4 1
  78.0358 0.2 1
  79.043 0.2 1
  80.051 15.4 50
  90.0348 0.3 1
  92.0052 0.2 1
  92.0507 218.9 715
  92.9612 0.2 1
  93.0584 38.6 126
  94.0663 2.7 9
  97.0409 0.5 2
  99.0563 34.4 112
  103.0417 0.2 1
  104.0504 0.5 1
  105.0461 0.4 1
  106.0529 0.7 2
  107.0612 9.8 32
  108.0452 305.8 999
  109.0537 0.2 1
  110.0609 0.3 1
  116.0503 0.5 1
  118.0535 0.9 3
  119.061 2.6 8
  120.0689 0.7 2
  121.0765 2 6
  122.0061 0.2 1
  129.045 0.5 2
  130.0539 1 3
  131.061 3.5 11
  132.0687 2.4 8
  133.0763 1.6 5
  134.072 0.4 1
  135.0932 0.3 1
  140.0171 0.4 1
  143.0609 2.5 8
  144.0684 0.3 1
  145.0639 1.1 4
  146.0719 17.6 57
  147.0796 27.2 89
  148.0876 3.4 11
  149.0171 0.5 1
  156.012 103.8 339
  158.0719 0.2 1
  159.0008 0.4 1
  159.0795 1.2 4
  160.0875 38.7 126
  161.0022 2.8 9
  163.0877 0.2 1
  167.0143 0.4 1
  169.0299 1.1 4
  172.0888 0.2 1
  173.059 1.7 5
  175.0203 0.3 1
  176.0281 2 6
  185.0241 0.2 1
  187.0033 0.2 1
  190.0985 0.5 1
  194.0392 0.6 2
  254.0594 1.2 4
//