ACCESSION: MSBNK-HBM4EU-HB002764
RECORD_TITLE: Sulfamoxole; ESI-QTOF; MS2; CE: 35eV; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 35 eV
AC$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$SPLASH: splash10-0a4i-3900000000-297ef4c35d57f26d2cce
PK$NUM_PEAK: 39
PK$PEAK: m/z int. rel.int.
  53.0415 1.7 2
  54.0365 6.5 9
  65.0408 76.7 102
  66.0358 1.4 2
  68.0511 1.6 2
  69.0593 10.4 14
  70.067 31 41
  79.0559 0.8 1
  80.051 22.4 30
  81.0708 0.4 1
  83.0619 1.6 2
  92.0507 514.7 685
  93.0584 3.6 5
  94.0663 2.2 3
  97.0405 1.1 2
  107.0861 0.5 1
  107.9628 0.5 1
  108.0452 750.4 999
  110.0608 0.8 1
  111.0561 32.3 43
  112.0223 1.5 2
  112.0639 112.5 150
  113.0717 431.5 574
  120.0564 0.9 1
  123.0141 0.8 1
  124.0082 1 1
  125.028 0.5 1
  135.0809 0.5 1
  140.0169 68.1 91
  146.0848 0.4 1
  153.0226 0.5 1
  156.0119 345 459
  158.0276 3.2 4
  167.9984 1.2 2
  171.0336 0.5 1
  173.0487 0.5 1
  175.0176 1.2 2
  186.0094 0.4 1
  268.0751 4.2 6
//