ACCESSION: MSBNK-HBM4EU-HB002799
RECORD_TITLE: Sulfamoxole; LC-ESI-QFT; MS2; CE: CE45; R=17500; [M+H]+
DATE: 2019.09.23
AUTHORS: Kondic T, Singh R, Elapavalore A, Krier J, Mohammed Taha H, Narayanan M, Schymanski E
LICENSE: CC0
COPYRIGHT: Copyright (c) by Environmental Cheminformatics, LCSB, University of Luxembourg, Luxembourg
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 standard compound
COMMENT: INTERNAL_ID 8
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(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$LINK: CHEBI 55548
CH$LINK: KEGG D02516
CH$LINK: PUBCHEM CID:12894
CH$LINK: INCHIKEY CYFLXLSBHQBMFT-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 12361

AC$INSTRUMENT: Q Exactive Thermo Fisher Scientific
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY CE45
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$CHROMATOGRAPHY: COLUMN_NAME Acquity UPLC BEH C18 1.7 um, 2.1 x 150 mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 90/10 at 2 min, 0/100 at 15 min, 0/100 at 20 min, 90/10 at 21 min, 90/10 at 30 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 13.974 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol

MS$FOCUSED_ION: BASE_PEAK 223.0628
MS$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 2.11.3.1

PK$SPLASH: splash10-066u-9400000000-c9fc3d3589cb748878eb
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  53.0025 C3HO+ 1 53.0022 6.44
  53.0388 C4H5+ 1 53.0386 4.01
  54.0342 C3H4N+ 1 54.0338 7.47
  55.0181 C3H3O+ 1 55.0178 4.15
  55.0549 C4H7+ 1 55.0542 11.59
  65.0387 C5H5+ 1 65.0386 1.44
  68.0495 C4H6N+ 1 68.0495 0.73
  69.0336 C4H5O+ 1 69.0335 1.11
  69.0575 C4H7N+ 1 69.0573 2.59
  70.0652 C4H8N+ 1 70.0651 0.87
  79.0183 C5H3O+ 1 79.0178 5.22
  80.0497 C5H6N+ 1 80.0495 3.01
  83.0489 C5H7O+ 2 83.0491 -3.33
  83.0604 C4H7N2+ 1 83.0604 -0.26
  92.0498 C6H6N+ 2 92.0495 3.58
  93.0575 C6H7N+ 2 93.0573 2.08
  96.0441 C5H6NO+ 1 96.0444 -2.62
  108.0438 C6H6NO+ 1 108.0444 -5.32
  110.0596 C6H8NO+ 1 110.06 -4.1
  111.0553 C5H7N2O+ 1 111.0553 0.42
  112.0636 C5H8N2O+ 1 112.0631 4.69
  113.0708 C5H9N2O+ 1 113.0709 -1.48
  140.0169 C6H6NOS+ 1 140.0165 2.96
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
  53.0025 11850 21
  53.0388 4767.5 8
  54.0342 41155.5 73
  55.0181 2867.4 5
  55.0549 3160.5 5
  65.0387 557983.2 999
  68.0495 31554.6 56
  69.0336 3164.3 5
  69.0575 21356.6 38
  70.0652 164934.1 295
  79.0183 3322.3 5
  80.0497 147167.8 263
  83.0489 5558.2 9
  83.0604 3288.1 5
  92.0498 344627.2 617
  93.0575 3874.2 6
  96.0441 5629.7 10
  108.0438 321343.3 575
  110.0596 114637.1 205
  111.0553 32879.2 58
  112.0636 18139.4 32
  113.0708 132093.1 236
  140.0169 17717.9 31
//