ACCESSION: MSBNK-UoB-XB000501
RECORD_TITLE: acetaminophen_BTP_M1; 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 2423

CH$NAME: acetaminophen_BTP_M1
CH$NAME: 3-Hydroxyacetaminophen
CH$NAME: N-(3,4-dihydroxyphenyl)acetamide
CH$COMPOUND_CLASS: N/A; Biotransformation product
CH$FORMULA: C₈H₉NO₃
CH$EXACT_MASS: 167.0582
CH$SMILES: CC(=O)NC1=CC(=C(C=C1)O)O
CH$IUPAC: InChI=1S/C8H9NO3/c1-5(10)9-6-2-3-7(11)8(12)4-6/h2-4,11-12H,1H3,(H,9,10)
CH$LINK: CAS 431-35-6
CH$LINK: PUBCHEM CID:161950
CH$LINK: INCHIKEY IPFBMHOMTSBTSU-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 142237

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$FOCUSED_ION: BASE_PEAK 168.0655
MS$FOCUSED_ION: PRECURSOR_M/Z 168.0655
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$SPLASH: splash10-0arr-3900000000-4f5006fecc1386ddead9
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  43.0179 C2H3O+ 1 43.0178 0.58
  80.0494 C5H6N+ 1 80.0495 -0.67
  81.0699 C6H9+ 1 81.0699 0.48
  108.0444 C6H6NO+ 1 108.0444 -0.07
  126.0549 C6H8NO2+ 1 126.055 -0.1
  168.0656 C8H10NO3+ 1 168.0655 0.29
PK$NUM_PEAK: 6
PK$PEAK: m/z int. rel.int.
  43.0179 13725.8 257
  80.0494 13206.2 248
  81.0699 14056.7 263
  108.0444 53197.1 999
  126.0549 28242.2 530
  168.0656 32717.7 614
//