MassBank of North America

Spectrum MT000018 for Phenylalanine

Rating: ★★★★☆

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

SPLASH:
splash10-00di-0900000000-1d714b1667871b7d7e82
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; Amino acids
InChI Create New Query Add to Query	InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/t8-/m0/s1
InChIKey Create New Query Add to Query	COLNVLDHVKWLRT-QMMMGPOBSA-N
molecular formula Create New Query Add to Query	C9H11NO2
total exact mass Create New Query Add to Query	165.078978592
SMILES Create New Query Add to Query	O=C(O)C(N)CC=1C=CC=CC1

External Identifier	Value
cas Create New Query Add to Query	63-91-2
hmdb Create New Query Add to Query	HMDB00159
kegg Create New Query Add to Query	C00079

Mass Spectral Metadata

Name	Value
accession Create New Query Add to Query	MT000018
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	165.07898
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	0.2944523857815104
normalized entropy Create New Query Add to Query	0.15131859295993655
precursor m/z Create New Query Add to Query	166.1
precursor type Create New Query Add to Query	[M+H]+
mass accuracy Create New Query Add to Query	78.57560505716732 ppm
mass error Create New Query Add to Query	0.01305140799999549 Da