ACCESSION: MSBNK-Athens_Univ-AU276706
RECORD_TITLE: Acetaminophen; LC-ESI-QTOF; MS2; CE: Ramp 16.3-24.4 eV; R=35000; [M+H]+
DATE: 2019.05.31
AUTHORS: Nikiforos Alygizakis, Katerina Galani, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2019 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 2767

CH$NAME: Acetaminophen
CH$NAME: N-(4-hydroxyphenyl)acetamide
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₈H₉NO₂
CH$EXACT_MASS: 151.06332853
CH$SMILES: CC(=O)NC1=CC=C(O)C=C1
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$INSTRUMENT: Bruker maXis Impact
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 16.3-24.4 eV
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Acclaim RSLC C18 2.2um, 2.1x100mm, Thermo
AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0-1 min, 61/39 at 3 min, 0.1/99.9 at 14-16 min, 99/1 at 16.1-20 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min at 0-3 min, 400 uL/min at 14 min, 480 uL/min at 16-19 min, 200 uL/min at 19.1-20 min
AC$CHROMATOGRAPHY: RETENTION_TIME 3.402 min
AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 0.01% formic acid and 5mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.01% formic acid and 5mM ammonium formate

MS$FOCUSED_ION: BASE_PEAK 152.0698
MS$FOCUSED_ION: PRECURSOR_M/Z 152.0706
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank 2.10.1

PK$SPLASH: splash10-0w29-1900000000-914f12617cff85f955a2
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  59.0487 C3H7O+ 1 59.0491 -7.11
  65.0378 C5H5+ 1 65.0386 -12.42
  66.0412 C4[13]CH5+ 1 66.0425 -18.72
  67.0412 C4H5N+ 1 67.0417 -6.01
  67.0541 C5H7+ 1 67.0542 -2.53
  80.0494 C5H6N+ 1 80.0495 -0.41
  82.0647 C5H8N+ 1 82.0651 -5.37
  92.0496 C6H6N+ 1 92.0495 1.58
  93.0335 C6H5O+ 1 93.0335 0.48
  93.0552 C6H7N+ 1 93.0573 -22.19
  109.0515 C6H7NO+ 1 109.0522 -6.84
  110.0613 C6H8NO+ 1 110.06 11.43
  111.045 C6H7O2+ 1 111.0441 8.21
  112.0476 C5[13]CH7O2+ 1 112.048 -3.38
  134.0588 C8H8NO+ 1 134.06 -8.91
  135.0618 C7[13]CH8NO+ 1 135.0639 -16.16
  152.0693 C8H10NO2+ 1 152.0706 -8.65
  153.0729 C7[13]CH10NO2+ 1 153.0745 -10.56
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
  59.0487 3064 33
  65.0378 15324 167
  66.0412 808 8
  67.0412 572 6
  67.0541 828 9
  80.0494 468 5
  82.0647 3300 36
  92.0496 6044 66
  93.0335 2732 29
  93.0552 736 8
  109.0515 868 9
  110.0613 42448 464
  111.045 9204 100
  112.0476 496 5
  134.0588 5968 65
  135.0618 764 8
  152.0693 91204 999
  153.0729 10652 116
//