ACCESSION: MSBNK-HBM4EU-HB002752
RECORD_TITLE: Sulfamethoxazole; ESI-QTOF; MS2; CE: 25eV; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 25 eV
AC$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$SPLASH: splash10-0a4i-2910000000-73454a3f29030adbbb38
PK$NUM_PEAK: 51
PK$PEAK: m/z int. rel.int.
  53.0411 0.5 1
  65.0408 11.1 22
  66.0484 0.4 1
  72.0461 0.6 1
  77.0391 0.3 1
  80.0509 5.3 11
  92.0506 140.9 284
  93.0584 43.8 88
  94.0662 6.8 14
  99.0563 56 113
  105.0457 0.3 1
  106.0535 0.3 1
  107.0612 13 26
  108.0451 268 540
  110.0598 0.3 1
  118.0536 0.5 1
  119.0608 1.5 3
  120.0693 0.4 1
  121.0768 2 4
  130.0529 0.8 2
  131.0607 3.6 7
  132.0688 2.7 5
  133.0639 2 4
  134.0712 0.3 1
  135.0924 0.3 1
  140.0173 0.4 1
  143.0607 1.7 3
  145.0762 1.5 3
  146.0717 23.5 47
  147.0795 70 141
  148.0874 15.1 31
  149.0156 0.4 1
  156.0119 495.8 999
  159.0796 0.7 1
  160.0874 79.1 159
  161.0018 7.6 15
  163.0869 1.2 2
  169.03 1.1 2
  172.0877 1 2
  173.0588 1.8 4
  174.079 0.6 1
  176.0282 4.9 10
  177.0113 0.3 1
  187.0041 0.7 1
  188.0824 55.4 112
  190.0979 12.6 25
  193.0305 0.5 1
  194.0388 9.9 20
  213.0201 0.9 2
  236.0495 5 10
  254.0594 125.4 253
//