ACCESSION: MSBNK-UoB-XB000503
RECORD_TITLE: acetaminophen_BTP_M4; LC-ESI-FT; MS2; CE: 25,60,100%; R=17500; [M+H]+
DATE: 2023.04.25
AUTHORS: Tara J. Bowen, University of Birmingham
LICENSE: CC BY
PUBLICATION: Bowen, T.J.; Southam, A.D.; Hall, A.R.; Weber, R.J.M.; Lloyd, G.R.; Macdonald, R.; Wilson, A.; Pointon, A.; Viant, M.R. Simultaneously discovering the fate and biochemical effects of xenobiotics through untargeted metabolomics. Nat. Commun. (under review)
COMMENT: CONFIDENCE Probable structure via diagnostic evidence (Level 2b)
COMMENT: INTERNAL_ID 4565

CH$NAME: acetaminophen_BTP_M4
CH$NAME: Acetaminophen sulfate
CH$NAME: (4-acetamidophenyl) hydrogen sulfate
CH$COMPOUND_CLASS: N/A; Biotransformation product
CH$FORMULA: C₈H₉NO₅S
CH$EXACT_MASS: 231.0201
CH$SMILES: CC(=O)NC1=CC=C(C=C1)OS(=O)(=O)O
CH$IUPAC: InChI=1S/C8H9NO5S/c1-6(10)9-7-2-4-8(5-3-7)14-15(11,12)13/h2-5H,1H3,(H,9,10)(H,11,12,13)
CH$LINK: CAS 10066-90-7
CH$LINK: CHEBI 32635
CH$LINK: PUBCHEM CID:83939
CH$LINK: INCHIKEY IGTYILLPRJOVFY-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 75741

AC$INSTRUMENT: Dionex Ultimate 3000 UHPLC Thermo Scientific; Q Exactive Focus Orbitrap MS Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-FT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 25,60,100% (stepped)
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$CHROMATOGRAPHY: COLUMN_NAME Accucore 150 Amide, 2.6um, 2.1x100mm, Thermo Scientific
AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0 min, 99/1 at 1 min, 85:15 at 3 min, 50/50 at 6 min, 5/95 at 9 min, 5/95 at 10 min, 99/1 at 10.5 min, 99/1 at 15 min
AC$CHROMATOGRAPHY: FLOW_RATE 0.5 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.010 min

MS$FOCUSED_ION: BASE_PEAK 232.0273
MS$FOCUSED_ION: PRECURSOR_M/Z 232.0274
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 3.4.0

PK$SPLASH: splash10-0w30-8910000000-64faff73e30d31939e55
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  43.0178 C2H3O+ 1 43.0178 -0.08
  53.0386 C4H5+ 1 53.0386 0.26
  65.0385 C5H5+ 1 65.0386 -0.7
  80.0494 C5H6N+ 1 80.0495 -0.39
  108.0445 C6H6NO+ 1 108.0444 0.63
  110.06 C6H8NO+ 1 110.06 -0.22
  111.0442 C6H7O2+ 1 111.0441 1.44
  152.0706 C8H10NO2+ 1 152.0706 -0.06
  232.0276 C8H10NO5S+ 1 232.0274 0.95
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
  43.0178 109614 527
  53.0386 49516.2 238
  65.0385 119060.1 572
  80.0494 117607.2 565
  108.0445 41630.2 200
  110.06 142801.7 686
  111.0442 30587.8 147
  152.0706 207668.7 999
  232.0276 80693.2 388
//