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MassBank Record: MT000138

p-Acetamidophenylglucuronide; LC-ESI-IT; MS2; m/z: 345.0; [M+NH4]+

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

ACCESSION: MT000138
RECORD_TITLE: p-Acetamidophenylglucuronide; LC-ESI-IT; MS2; m/z: 345.0; [M+NH4]+
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$NAME: p-Acetamidophenylglucuronide
CH$COMPOUND_CLASS: Natural Product
CH$FORMULA: C14H17NO8
CH$EXACT_MASS: 327.09542
CH$SMILES: CC(=O)Nc(c2)ccc(c2)OC(O1)C(O)C(O)C(O)C(C(O)=O)1
CH$IUPAC: InChI=1S/C14H17NO8/c1-6(16)15-7-2-4-8(5-3-7)22-14-11(19)9(17)10(18)12(23-14)13(20)21/h2-5,9-12,14,17-19H,1H3,(H,15,16)(H,20,21)
CH$LINK: CAS 792160-62-4
CH$LINK: CHEMSPIDER 3239926
CH$LINK: INCHIKEY IPROLSVTVHAQLE-UHFFFAOYSA-N

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$FOCUSED_ION: PRECURSOR_M/Z 345.0
MS$FOCUSED_ION: PRECURSOR_TYPE [M+NH4]+
MS$DATA_PROCESSING: WHOLE MLIMS VERSION 5

PK$SPLASH: splash10-004i-0409000000-76f5e5031207be79c1e9
PK$NUM_PEAK: 7
PK$PEAK: m/z int. rel.int.
  110.1 0.1 1
  152.1 52.0 519
  325.5 0.1 1
  326.2 0.3 3
  327.4 14.2 142
  328.0 100.0 999
  328.6 0.3 3
//

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