ACCESSION: MSBNK-HBM4EU-HB002603
RECORD_TITLE: Sulfamethoxazole; LC-ESI-QTOF; MS2; CE: 25 eV; R=3600; [M+H]+
DATE: 2020.02.20
AUTHORS: Noelia Caballero-Casero, Adrian Covaci, Toxicological Center, University of Antwerp, Wilrijk, Belgium
LICENSE: CC0
COPYRIGHT: Copyright (c) by Toxicological Center, University of Antwerp, Wilrijk, Belgium
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)
COMMENT: Flow Injection

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$INSTRUMENT: 6664 QTOF Agilent
AC$INSTRUMENT_TYPE: LC-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 3600
AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: SOLVENT A water
AC$CHROMATOGRAPHY: SOLVENT B methanol

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

PK$SPLASH: splash10-05mo-9300000000-28af6f6e2b6b86064541
PK$NUM_PEAK: 43
PK$PEAK: m/z int. rel.int.
  53.0376 736.3 46
  54.0325 42.8 3
  55.0145 60.7 4
  56.0513 51.4 3
  57.044 64.4 4
  64.0299 55.8 3
  65.0379 13628.4 854
  66.0394 630.1 39
  67.0516 41.9 3
  72.0429 134.7 8
  77.037 194.8 12
  78.0414 146.3 9
  79.0386 123.5 8
  80.0485 4363.3 273
  90.0331 100.8 6
  92.0483 15947 999
  93.0549 3661.4 229
  94.0703 88.8 6
  99.0538 1518.3 95
  105.0395 107 7
  106.0495 41.4 3
  107.0588 374.8 23
  108.0424 11019.1 690
  109.0536 77 5
  116.0477 81.2 5
  118.0452 44.8 3
  119.0578 147.7 9
  121.0806 60.1 4
  131.0564 141.5 9
  132.0654 92.9 6
  133.0603 145.4 9
  143.0543 129.2 8
  145.0626 52 3
  146.0694 500.3 31
  147.0779 611.8 38
  148.0811 274.8 17
  156.0087 2063 129
  158.9973 83.4 5
  159.0696 84 5
  160.0806 506.9 32
  161.0036 73.4 5
  173.0551 42.6 3
  176.0307 70.7 4
//