ACCESSION: MSBNK-HBM4EU-HB002753
RECORD_TITLE: Sulfamethoxazole; ESI-QTOF; MS2; CE: 30eV; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 eV
AC$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$SPLASH: splash10-0a4i-3900000000-6c31f67c94b9f0488a61
PK$NUM_PEAK: 70
PK$PEAK: m/z int. rel.int.
  53.0414 0.6 2
  55.0205 0.2 1
  65.0408 22.1 63
  66.0486 0.6 2
  68.0512 0.5 1
  69.0713 0.2 1
  71.062 0.3 1
  72.046 1.1 3
  77.0409 0.4 1
  78.0348 0.2 1
  80.051 10.3 29
  90.035 0.2 1
  92.0053 0.2 1
  92.0507 216.8 616
  93.0584 47.9 136
  94.0663 4.7 13
  97.0403 0.4 1
  99.0563 51.9 148
  103.0417 0.2 1
  104.0501 0.4 1
  105.0456 0.5 1
  106.0537 0.4 1
  107.0612 12.3 35
  108.0452 351.6 999
  108.9647 0.2 1
  110.0616 0.3 1
  116.0499 0.3 1
  118.0532 0.7 2
  119.0612 2.2 6
  120.0687 0.5 2
  121.0766 2.6 8
  130.0533 1 3
  131.0608 4.1 12
  132.069 3.1 9
  133.064 1.6 5
  134.0716 0.4 1
  135.0932 0.2 1
  140.0165 0.3 1
  143.0606 2.5 7
  145.0766 1.2 3
  146.0719 21.8 62
  147.0797 50.8 144
  148.0876 8.3 24
  149.0175 0.4 1
  151.0336 0.2 1
  155.0612 0.2 1
  156.0121 276 784
  158.0737 0.2 1
  159.002 0.5 1
  159.0559 0.9 2
  160.0875 66.8 190
  161.0022 5.4 15
  161.0709 0.9 3
  163.0874 0.8 2
  167.014 0.3 1
  169.0304 1.3 4
  171.0791 0.2 1
  172.0878 0.6 2
  173.0589 2.1 6
  174.0793 0.3 1
  175.0207 0.3 1
  176.0284 3.7 11
  177.0127 0.2 1
  187.004 0.3 1
  188.0825 16.4 46
  190.0979 2.8 8
  193.0308 0.4 1
  194.039 3.3 9
  213.0199 0.3 1
  254.0594 15.9 45
//