ACCESSION: MSBNK-HBM4EU-HB002605
RECORD_TITLE: Sulfamethoxazole; LC-ESI-QTOF; MS2; CE: 35 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$INSTRUMENT: 6666 QTOF Agilent
AC$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$MASS_SPECTROMETRY: COLLISION_ENERGY 35 eV
AC$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$SPLASH: splash10-014l-9200000000-eb43cb2e33a99f74e421
PK$NUM_PEAK: 35
PK$PEAK: m/z int. rel.int.
  51.0234 35 2
  52.0295 79.2 5
  53.0412 831.1 48
  54.0329 42.8 2
  55.0228 66.8 4
  56.0501 52.1 3
  64.0197 38.1 2
  65.0398 17447.2 999
  66.0441 710.9 41
  67.0473 128.9 7
  71.0607 72.5 4
  72.0458 51 3
  78.0341 207.3 12
  79.0385 41.8 2
  80.0505 5025.1 288
  90.0291 66.6 4
  92.0505 9651.7 553
  93.0582 3434.6 197
  99.0562 802.8 46
  105.0483 42.1 2
  107.0613 424 24
  108.0456 6817.4 390
  109.0553 67.3 4
  118.0546 127 7
  119.0647 75.6 4
  129.0527 42.5 2
  131.068 77.8 4
  132.065 95.9 5
  133.0676 34.8 2
  143.0542 79.3 5
  146.073 416.8 24
  147.0837 82.3 5
  156.0118 142.7 8
  159.0003 78.9 5
  160.0885 125 7
//