MassBank of North America

Spectrum MT000057 for gamma-Glutamylphenylalanine

Rating: ★★★★☆

Originally submitted to the MassBank High Quality Mass Spectral Database as MassBank

SPLASH:
splash10-014i-0900000000-3c15b0ec8b0aa7b4f562
Submitter:
Anne Evans

Compound Information

Chemical Names

Compound Classification (provided by ClassyFire)

ClassyFire is a freely accessible computational tool that uses the ChemOnt taxonomy to classify chemical entities based on their structure. ClassyFire combines structure search, IUPAC name parsing, and evaluation of logical expressions to retrieve structural features, which are then mapped to the corresponding ChemOnt classes.

Kingdom
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Organic compounds
- Superclass
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  Organic acids and derivatives
  - Class
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    Carboxylic acids and derivatives
    - Subclass
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      Amino acids, peptides, and analogues
      - Intermediate Parent 1
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        Amino acids and derivatives
        Intermediate Parent 2
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        Alpha amino acids and derivatives

Compound Metadata

Name	Value
compound class Create New Query Add to Query	Natural Product; Peptide
InChI Create New Query Add to Query	InChI=1S/C14H18N2O5/c15-10(13(18)19)6-7-12(17)16-11(14(20)21)8-9-4-2-1-3-5-9/h1-5,10-11H,6-8,15H2,(H,16,17)(H,18,19)(H,20,21)/t10-,11-/m0/s1
InChIKey Create New Query Add to Query	XHHOHZPNYFQJKL-QWRGUYRKSA-N
molecular formula Create New Query Add to Query	C14H18N2O5
total exact mass Create New Query Add to Query	294.121571676
SMILES Create New Query Add to Query	O=C(O)C(N=C(O)CCC(N)C(=O)O)CC=1C=CC=CC1

External Identifier	Value
cas Create New Query Add to Query	7432-24-8
hmdb Create New Query Add to Query	HMDB00594

Mass Spectral Metadata

Name	Value
accession Create New Query Add to Query	MT000057
date Create New Query Add to Query	2016.01.19 (Created 2009.08.07, modified 2012.10.30)
author Create New Query Add to Query	Evans A M, Mitchell M, DeHaven C D, Barrett T, Milgram E, Metabolon Inc.
license Create New Query Add to Query	CC BY-NC-ND
copyright Create New Query Add to Query	Copyright (C) 2003-2009 Metabolon, Inc.
exact mass Create New Query Add to Query	294.12157
instrument Create New Query Add to Query	LTQ XL, Thermo Finnigan
instrument type Create New Query Add to Query	LC-ESI-IT
ms level Create New Query Add to Query	MS2
collision energy Create New Query Add to Query	40
ionization Create New Query Add to Query	ESI
whole Create New Query Add to Query	MLIMS VERSION 5
ionization mode Create New Query Add to Query	positive
spectral entropy Create New Query Add to Query	1.1445983275236404
normalized entropy Create New Query Add to Query	0.3702952466020232
precursor m/z Create New Query Add to Query	295.1
precursor type Create New Query Add to Query	[M+H]+
mass accuracy Create New Query Add to Query	100.10733988461934 ppm
mass error Create New Query Add to Query	-0.029541675999951167 Da