ACCESSION: MSBNK-HBM4EU-HB002602
RECORD_TITLE: Sulfamethoxazole; LC-ESI-QTOF; MS2; CE: 20 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$INSTRUMENT: 6663 QTOF Agilent
AC$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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV
AC$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$SPLASH: splash10-05mo-9400000000-6e4ff017c4c3a2f54af2
PK$NUM_PEAK: 38
PK$PEAK: m/z int. rel.int.
  51.0215 57.5 3
  53.0371 262.9 12
  54.0317 59.4 3
  55.0175 178.6 8
  65.0374 14674.3 696
  66.0557 84.2 4
  67.0502 85 4
  71.0577 75.2 4
  72.0425 203.9 10
  77.033 68.9 3
  79.0409 82 4
  80.0474 5499.5 261
  90.0331 80.1 4
  92.0472 21066.9 999
  93.0546 5916 281
  99.0529 2542.2 121
  105.0413 142.7 7
  106.05 242 11
  107.0575 602.1 29
  108.0414 14766.8 700
  116.0457 61.7 3
  119.0575 90.9 4
  121.0711 102.3 5
  130.0524 100.1 5
  131.0567 228.5 11
  132.0635 71.2 3
  133.063 216.8 10
  143.0553 83.8 4
  146.0676 1006.4 48
  147.0744 943.1 45
  148.0783 260.2 12
  156.0068 5261.1 249
  159.074 119 6
  160.0841 1158.3 55
  173.0549 59.1 3
  188.0748 367.9 17
  194.0341 63.5 3
  254.0594 261.9 12
//