ACCESSION: MSBNK-HBM4EU-HB002218
RECORD_TITLE: Sulfamethoxazole; LC-ESI-QFT; MS2; CE: 20%; R=17500; [M+H]+
DATE: 2020.02.20
AUTHORS: Jean-Philippe Antignac, Yann Guitoon, LABERCA, Oniris, INRAE, UMR 1329, 44307, Nantes, France
LICENSE: CC0
COPYRIGHT: Copyright (c) 2020 by LABERCA, Oniris, INRAE, UMR 1329, 44307, Nantes, France
PUBLICATION: Oberacher H, Sasse M, Antignac J-P, Guitton Y, Debrauwer L, Jamin EL, 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$INSTRUMENT: Q Exactive Thermo Fisher Scientific
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20% (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$CHROMATOGRAPHY: COLUMN_NAME Hypersil GOLD 1.9 um 2.1 x 100 mm Thermo Fisher Scientific
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 2.4 min, 75/25 at 4.5 min, 30/70 at 11 min, 0/100 at 14 min, 0/100 at 16.5 min, 95/5 at 19 min, 95/5 at 25 min
AC$CHROMATOGRAPHY: FLOW_RATE 400 uL/min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% acetic acid
AC$CHROMATOGRAPHY: SOLVENT B acetonitrile with 0.1% acetic acid

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

PK$SPLASH: splash10-0pb9-1950000000-76b8d72389091056afae
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
  65.0395 1440932.3 6
  92.05 15853189.9 70
  93.058 24381866.1 108
  94.0658 7139431.5 32
  99.0558 25143411.5 111
  107.0609 5639588.9 25
  108.0448 23222845.5 103
  146.0714 5726487.2 25
  147.0793 28920441.9 128
  148.087 8673807.7 38
  156.0114 204043150.9 903
  160.0871 9856076.5 44
  161.0016 1529184.9 7
  174.0222 1784914.3 8
  176.0277 1179334.5 5
  188.082 43589331.6 193
  190.0976 14335064.8 63
  194.0385 9301055.7 41
  254.0594 225709952 999
//