ACCESSION: MSBNK-CASMI_2016-SM866701
RECORD_TITLE: Acetaminophen; LC-ESI-QFT; MS2; CE: 35 NCE; R=35000; [M+H]+
DATE: 2016.12.12
AUTHORS: Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2016 UFZ/Eawag
PUBLICATION: Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 8667

CH$NAME: Acetaminophen
CH$NAME: N-(4-hydroxyphenyl)acetamide
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₈H₉NO₂
CH$EXACT_MASS: 151.06333
CH$SMILES: CC(=O)Nc1ccc(O)cc1
CH$IUPAC: InChI=1S/C8H9NO2/c1-6(10)9-7-2-4-8(11)5-3-7/h2-5,11H,1H3,(H,9,10)
CH$LINK: CAS 103-90-2
CH$LINK: CHEBI 46195
CH$LINK: KEGG D00217
CH$LINK: PUBCHEM CID:1983
CH$LINK: INCHIKEY RZVAJINKPMORJF-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 1906
CH$LINK: COMPTOX DTXSID2020006

AC$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific
AC$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$MASS_SPECTROMETRY: COLLISION_ENERGY 35 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 1.185 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 152.0704
MS$FOCUSED_ION: PRECURSOR_M/Z 152.0706
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 2.3.1

PK$SPLASH: splash10-0w29-0900000000-c27e8f1522f41492aae3
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  65.0386 C5H5+ 1 65.0386 1.1
  82.0651 C5H8N+ 1 82.0651 -0.41
  92.0494 C6H6N+ 1 92.0495 -0.32
  93.0335 C6H5O+ 1 93.0335 -0.44
  109.0522 C6H7NO+ 1 109.0522 -0.46
  110.06 C6H8NO+ 1 110.06 -0.31
  111.044 C6H7O2+ 1 111.0441 -0.39
  134.06 C8H8NO+ 1 134.06 -0.27
  152.0705 C8H10NO2+ 1 152.0706 -0.45
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
  65.0386 750989.4 10
  82.0651 492530.7 7
  92.0494 1213260.6 17
  93.0335 1833635.6 26
  109.0522 84244.9 1
  110.06 57504116 827
  111.044 1140463 16
  134.06 1449475.1 20
  152.0705 69462744 999
//