ACCESSION: MSBNK-HBM4EU-HB001746
RECORD_TITLE: Sulfamoxole; LC-ESI-ITFT; MS2; CE: 135%; R=15000; [M+H]+
DATE: 2018.09.08
AUTHORS: Tobias Schulze, Carolin Huber, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research GmbH - UFZ, Leipzig, Germany
LICENSE: CC0
COPYRIGHT: Copyright (C) 2018
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)benzenesulfonamide
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₁H₁₃N₃O₃S
CH$EXACT_MASS: 267.0678
CH$SMILES: CC1=C(OC(=N1)NS(=O)(=O)C2=CC=C(C=C2)N)C
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$LINK: CHEBI 55548
CH$LINK: KEGG D02516
CH$LINK: PUBCHEM CID:12894
CH$LINK: INCHIKEY CYFLXLSBHQBMFT-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 12361

AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 135% (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 3.948 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 268.0751
MS$FOCUSED_ION: PRECURSOR_M/Z 268.075
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.9.1

PK$SPLASH: splash10-014i-9100000000-747c5f961c49fb91e74f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  53.0384 C4H5+ 1 53.0386 -4.24
  54.0336 C3H4N+ 1 54.0338 -3.87
  65.0384 C5H5+ 1 65.0386 -2.21
  66.0337 C4H4N+ 1 66.0338 -1.8
  68.0493 C4H6N+ 1 68.0495 -2.12
  70.065 C4H8N+ 1 70.0651 -1.45
  80.0495 C5H6N+ 1 80.0495 -0.18
  92.0495 C6H6N+ 1 92.0495 0.42
  108.0444 C6H6NO+ 1 108.0444 0.39
  110.06 C6H8NO+ 1 110.06 -0.28
  111.0554 C5H7N2O+ 1 111.0553 0.64
  113.0711 C5H9N2O+ 1 113.0709 0.98
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  53.0384 5838.6 19
  54.0336 7802.7 25
  65.0384 303047.6 999
  66.0337 5864.6 19
  68.0493 1809.4 5
  70.065 37286.8 122
  80.0495 106371.3 350
  92.0495 60245.9 198
  108.0444 45526.3 150
  110.06 4528.2 14
  111.0554 11303.8 37
  113.0711 6556.5 21
//