ACCESSION: MSBNK-UoB-XB000504
RECORD_TITLE: acetaminophen_BTP_M5; 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 5107

CH$NAME: acetaminophen_BTP_M5
CH$NAME: 2-Hydroxyacetaminophen sulfate
CH$NAME: (4-acetamido-3-hydroxyphenyl) hydrogen sulfate
CH$COMPOUND_CLASS: N/A; Biotransformation product
CH$FORMULA: C₈H₉NO₆S
CH$EXACT_MASS: 247.0151
CH$SMILES: CC(=O)NC1=C(C=C(C=C1)OS(=O)(=O)O)O
CH$IUPAC: InChI=1S/C8H9NO6S/c1-5(10)9-7-3-2-6(4-8(7)11)15-16(12,13)14/h2-4,11H,1H3,(H,9,10)(H,12,13,14)
CH$LINK: CHEBI 82942
CH$LINK: PUBCHEM CID:86290013
CH$LINK: INCHIKEY HRLQZTOIKWEZBN-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 34448632

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 0.008 min

MS$FOCUSED_ION: BASE_PEAK 248.0222
MS$FOCUSED_ION: PRECURSOR_M/Z 248.0223
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$SPLASH: splash10-069r-2900000000-f0b5b5168dfb185f0a30
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  52.0307 C4H4+ 1 52.0308 -1.17
  53.0385 C4H5+ 1 53.0386 -1.03
  80.0494 C5H6N+ 1 80.0495 -0.96
  96.0444 C5H6NO+ 1 96.0444 -0.27
  108.0443 C6H6NO+ 1 108.0444 -0.6
  125.0471 C6H7NO2+ 1 125.0471 -0.47
  126.0549 C6H8NO2+ 1 126.055 -0.65
  134.06 C8H8NO+ 1 134.06 -0.11
  168.0655 C8H10NO3+ 1 168.0655 -0.21
  248.0224 C8H10NO6S+ 1 248.0223 0.27
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
  52.0307 19542.9 131
  53.0385 32283.9 217
  80.0494 46658 314
  96.0444 19092.9 128
  108.0443 95433.3 642
  125.0471 24519.2 165
  126.0549 113718.2 765
  134.06 58543.3 394
  168.0655 148311.8 999
  248.0224 43567.7 293
//