ACCESSION: MSBNK-HBM4EU-HB002751
RECORD_TITLE: Sulfamethoxazole; ESI-QTOF; MS2; CE: 20eV; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV
AC$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$SPLASH: splash10-0pb9-1940000000-3b568769fa36b9e00acc
PK$NUM_PEAK: 46
PK$PEAK: m/z int. rel.int.
  65.0409 4.1 8
  66.0479 0.4 1
  72.046 0.3 1
  80.051 2.2 5
  92.0506 59 122
  93.0584 29.8 62
  94.0662 6.2 13
  99.0563 39.3 81
  107.0612 9.8 20
  108.0451 133.1 275
  118.0531 0.3 1
  119.0609 0.9 2
  121.0765 1.6 3
  130.0528 0.3 1
  131.061 2.2 5
  132.0688 1.6 3
  133.0639 1.2 2
  140.0159 0.4 1
  143.0603 0.7 1
  145.0763 1 2
  146.0717 17.8 37
  147.0796 65.4 135
  148.0874 17.6 36
  151.0329 0.3 1
  155.9538 0.3 1
  156.0119 480.4 994
  159.0022 0.3 1
  159.0555 0.5 1
  160.0874 51.1 106
  161.002 5.6 12
  161.0714 1 2
  163.0877 1.6 3
  169.0304 0.7 1
  172.0874 1.5 3
  173.0583 1 2
  174.079 0.6 1
  176.0282 4.3 9
  177.0119 0.3 1
  187.0042 0.8 2
  188.0824 77.8 161
  190.098 24.2 50
  193.0307 0.5 1
  194.0388 15.3 32
  213.0199 1.1 2
  236.0496 12.8 26
  254.0594 483.1 999
//