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MassBank Record: MSBNK-Metabolon-MT000047

Acetaminophen; LC-ESI-IT; MS2; m/z: 152.1; [M+H]+

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: MSBNK-Metabolon-MT000047
RECORD_TITLE: Acetaminophen; LC-ESI-IT; MS2; m/z: 152.1; [M+H]+
DATE: 2016.01.19 (Created 2009.08.07, modified 2012.10.30)
AUTHORS: Evans A M, Mitchell M, DeHaven C D, Barrett T, Milgram E, Metabolon Inc.
LICENSE: CC BY-NC-ND
COPYRIGHT: Copyright (C) 2003-2009 Metabolon, Inc.

CH$NAME: Acetaminophen
CH$NAME: 4-acetamidophenol
CH$COMPOUND_CLASS: Natural Product
CH$FORMULA: C8H9NO2
CH$EXACT_MASS: 151.06333
CH$SMILES: CC(=O)Nc(c1)ccc(O)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$LINK: HMDB HMDB01859
CH$LINK: KEGG C06804
CH$LINK: INCHIKEY RZVAJINKPMORJF-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID2020006

AC$INSTRUMENT: LTQ XL, Thermo Finnigan
AC$INSTRUMENT_TYPE: LC-ESI-IT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40
AC$MASS_SPECTROMETRY: IONIZATION ESI

MS$FOCUSED_ION: PRECURSOR_M/Z 152.1
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: WHOLE MLIMS VERSION 5

PK$SPLASH: splash10-03di-0900000000-428d8023ee5761fed84c
PK$NUM_PEAK: 6
PK$PEAK: m/z int. rel.int.
  110.0 100.0 999
  111.1 2.6 26
  124.2 0.1 1
  134.1 3.8 38
  135.1 1.7 17
  152.2 0.1 1
//

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