ACCESSION: MSBNK-HBM4EU-HB002765
RECORD_TITLE: Sulfamoxole; ESI-QTOF; MS2; CE: 40eV; R=15000; [M+H]+
DATE: 2020.02.20
AUTHORS: Herbert Oberacher, Institute of Legal Medicine and Core Facility Metabolomics, Medical University of Innsbruck, Innsbruck, Austria
LICENSE: CC0
COPYRIGHT: Copyright (c) 2020 by Institute of Legal Medicine and Core Facility Metabolomics, Medical University of Innsbruck, Innsbruck, Austria
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)

CH$NAME: Sulfamoxole
CH$NAME: 4-Amino-N-(4,5-dimethyl-1,3-oxazol-2-yl)benzene-1-sulfonamide
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₁H₁₃N₃O₃S
CH$EXACT_MASS: 267.0678
CH$SMILES: CC1=C(C)N=C(NS(=O)(=O)C2=CC=C(N)C=C2)O1
CH$IUPAC: InChI=1S/C11H13N3O3S/c1-7-8(2)17-11(13-7)14-18(15,16)10-5-3-9(12)4-6-10/h3-6H,12H2,1-2H3,(H,13,14)
CH$LINK: CAS 729-99-7
CH$LINK: COMPTOX DTXSID5023617
CH$LINK: INCHIKEY CYFLXLSBHQBMFT-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:12894

AC$INSTRUMENT: TripleTOF 5600+SCIEX
AC$INSTRUMENT_TYPE: 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$CHROMATOGRAPHY: FLOW_RATE 20 uL/min
AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% acetic acid
AC$CHROMATOGRAPHY: SOLVENT B acetonitrile

MS$FOCUSED_ION: PRECURSOR_M/Z 268.0751
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-0btc-5900000000-58c5a85abc00d040f835
PK$NUM_PEAK: 36
PK$PEAK: m/z int. rel.int.
  53.0415 2.7 4
  54.0367 9.3 13
  65.0408 123.9 175
  66.0357 2 3
  68.0514 1.5 2
  69.0592 14.6 21
  70.067 45.5 64
  77.0404 0.5 1
  79.0556 0.7 1
  80.051 38 54
  81.0711 0.4 1
  83.0618 1.8 3
  90.035 0.5 1
  92.0507 546.3 772
  93.0585 4.2 6
  94.0663 1.9 3
  97.0406 1.1 2
  107.0862 0.5 1
  107.9702 0.5 1
  108.0452 706.6 999
  110.061 1.1 2
  111.0561 36 51
  112.0639 86.1 122
  113.0717 346.8 490
  120.0563 0.6 1
  123.0137 0.9 1
  124.0086 1 1
  125.0277 0.7 1
  140.017 53.4 75
  153.0225 0.5 1
  156.0119 144 204
  158.0276 1.1 2
  167.9989 0.6 1
  171.0336 0.4 1
  211.0081 0.4 1
  268.0751 0.5 1
//