ACCESSION: MSBNK-HBM4EU-HB002604
RECORD_TITLE: Sulfamethoxazole; LC-ESI-QTOF; MS2; CE: 30 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$INSTRUMENT: 6665 QTOF Agilent
AC$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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 eV
AC$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$SPLASH: splash10-05mo-9300000000-838d4627c57c7f6943dd
PK$NUM_PEAK: 39
PK$PEAK: m/z int. rel.int.
  51.0217 46.3 2
  52.0336 61.2 3
  53.0384 871.3 47
  54.0352 81.6 4
  55.017 134.8 7
  56.047 47.8 3
  57.0436 51.8 3
  64.0186 59.4 3
  65.0379 18547.2 999
  66.044 684.1 37
  71.0611 78.4 4
  72.0439 127.4 7
  77.0442 84.6 5
  78.0306 50.6 3
  79.0429 136.2 7
  80.0483 5398.2 291
  81.0557 63.8 3
  90.0323 84.6 5
  92.0481 15030.5 810
  93.0546 3704 200
  94.0626 422.8 23
  99.0529 1320 71
  105.0387 65.7 4
  106.0528 129.5 7
  107.0558 634.9 34
  108.0423 12139.6 654
  118.0493 115.5 6
  119.0619 106.5 6
  121.0726 119.9 6
  130.0506 74.8 4
  131.0563 239 13
  132.0722 114.8 6
  133.062 106.5 6
  146.068 655.2 35
  147.0762 729.6 39
  156.011 573.2 31
  158.9963 60.1 3
  160.0853 188.5 10
  173.0595 50.3 3
//