ACCESSION: MSBNK-HBM4EU-HB001736
RECORD_TITLE: Sulfamoxole; LC-ESI-ITFT; MS2; CE: 105%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 105% (nominal)
AC$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 3.927 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$SPLASH: splash10-05mo-9300000000-c4b395bcf317efb8e552
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  65.0384 C5H5+ 1 65.0386 -2.61
  66.0337 C4H4N+ 1 66.0338 -1.37
  69.0572 C4H7N+ 1 69.0573 -1.75
  70.065 C4H8N+ 1 70.0651 -1.73
  80.0495 C5H6N+ 1 80.0495 -0.21
  92.0495 C6H6N+ 1 92.0495 0.19
  108.0444 C6H6NO+ 1 108.0444 0.25
  110.06 C6H8NO+ 1 110.06 0.03
  111.0553 C5H7N2O+ 1 111.0553 0.43
  112.0631 C5H8N2O+ 1 112.0631 -0.1
  113.071 C5H9N2O+ 1 113.0709 0.12
  120.0559 H12N2O3S+ 2 120.0563 -3.42
  140.0165 C6H6NOS+ 1 140.0165 0.2
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  65.0384 257237.5 995
  66.0337 2967.2 11
  69.0572 6599.6 25
  70.065 82573.1 319
  80.0495 69388.1 268
  92.0495 258056.9 999
  108.0444 162940.2 630
  110.06 20229.3 78
  111.0553 22565.1 87
  112.0631 10370 40
  113.071 57497.3 222
  120.0559 1707.3 6
  140.0165 6124.6 23
//