ACCESSION: MSBNK-HBM4EU-HB002600
RECORD_TITLE: Sulfamethoxazole; LC-ESI-QTOF; MS2; CE: 10 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$INSTRUMENT: 6661 QTOF Agilent
AC$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$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV
AC$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$SPLASH: splash10-0a4l-9820000000-a8aac38b5af588a435a7
PK$NUM_PEAK: 34
PK$PEAK: m/z int. rel.int.
  53.0396 166.1 10
  55.0165 66.8 4
  56.0489 82.2 5
  65.0371 5341.5 319
  66.0425 397.9 24
  71.0596 162.9 10
  72.043 268.7 16
  80.0476 1749.8 104
  90.0294 51.4 3
  92.0471 16743.9 999
  93.0543 3929.3 234
  94.0601 500.7 30
  99.0528 3291.4 196
  107.0594 665 40
  108.0414 12178.5 727
  109.0476 91.2 5
  119.0583 151 9
  121.0729 98 6
  131.0588 245 15
  132.0682 88 5
  146.0643 1080.9 64
  147.0739 2138.3 128
  148.08 616.7 37
  156.007 8515.3 508
  159.0663 52.4 3
  160.0828 1671.8 100
  160.9972 98.9 6
  173.0476 60.2 4
  176.0215 102.7 6
  188.0769 1406.6 84
  190.0909 360.5 22
  194.034 214.7 13
  236.0416 256.4 15
  254.0594 7428.3 443
//