ACCESSION: MSBNK-HBM4EU-HB002802
RECORD_TITLE: Sulfamoxole; LC-ESI-QFT; MS2; CE: CE90; 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$MASS_SPECTROMETRY: COLLISION_ENERGY CE90
AC$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$SPLASH: splash10-014i-9000000000-bf6f2c0aa6041225b9de
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  50.0152 C4H2+ 1 50.0151 2.63
  51.0234 C4H3+ 1 51.0229 9.75
  52.0186 C3H2N+ 1 52.0182 8.27
  53.0026 C3HO+ 1 53.0022 6.87
  53.0388 C4H5+ 1 53.0386 4.62
  53.9977 C2NO+ 1 53.9974 4.07
  54.0342 C3H4N+ 1 54.0338 7.33
  55.0181 C3H3O+ 1 55.0178 4.21
  56.0497 C3H6N+ 1 56.0495 4.37
  63.0233 C5H3+ 1 63.0229 6.59
  65.0387 C5H5+ 1 65.0386 1.46
  66.0341 C4H4N+ 1 66.0338 4.67
  68.0496 C4H6N+ 1 68.0495 1.71
  70.0652 C4H8N+ 1 70.0651 0.94
  80.0497 C5H6N+ 1 80.0495 2.6
  83.0489 C5H7O+ 2 83.0491 -3.26
  108.0449 C6H6NO+ 1 108.0444 4.82
  171.0137 C10H5NS+ 1 171.0137 -0.29
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
  50.0152 3148.7 6
  51.0234 10039.1 20
  52.0186 9180.7 19
  53.0026 133790.6 279
  53.0388 97693.4 203
  53.9977 20338.5 42
  54.0342 31141.1 65
  55.0181 8110.3 16
  56.0497 3026.8 6
  63.0233 8891.5 18
  65.0387 478434.1 999
  66.0341 6726 14
  68.0496 6327.2 13
  70.0652 11365.8 23
  80.0497 172630 360
  83.0489 5116.7 10
  108.0449 9746.1 20
  171.0137 3906.5 8
//