ACCESSION: MSBNK-HBM4EU-HB002609
RECORD_TITLE: Sulfamethoxazole; LC-ESI-QTOF; MS2; CE: 5 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$INSTRUMENT: 6670 QTOF Agilent
AC$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$MASS_SPECTROMETRY: COLLISION_ENERGY 5 eV
AC$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$SPLASH: splash10-0pbc-8950000000-797c463de97f27229d74
PK$NUM_PEAK: 32
PK$PEAK: m/z int. rel.int.
  53.0372 234.5 15
  54.0347 56.8 4
  55.0164 61.8 4
  65.0368 3067.2 192
  66.0496 120.4 8
  80.0473 1101.6 69
  81.0512 171.9 11
  92.0464 14345.4 897
  93.0534 4062.9 254
  94.0668 72.6 5
  99.0525 2560.3 160
  107.0527 593.9 37
  108.0407 10967 686
  109.0489 167.5 10
  119.0653 122.1 8
  121.0687 70.9 4
  129.0493 67.8 4
  131.0506 59.1 4
  132.0659 80.3 5
  133.0743 144.4 9
  146.0656 731.7 46
  147.0744 2058 129
  148.0886 135.2 8
  156.0052 9236.3 577
  160.0808 1637.1 102
  160.9969 202.5 13
  173.0559 146.3 9
  188.076 932.9 58
  190.0956 267.1 17
  194.0301 401.7 25
  236.0383 310.5 19
  254.0594 15981.2 999
//