MassBank of North America

Spectrum RP000602 for L-Leucine

Rating: ★★★★★

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

SPLASH:
splash10-000i-9000000000-06d8e73b19c9faa23c01
Submitter:
Philippe Kopplin

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
InChI Create New Query Add to Query	InChI=1S/C6H13NO2/c1-4(2)3-5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t5-/m0/s1
InChIKey Create New Query Add to Query	ROHFNLRQFUQHCH-YFKPBYRVSA-N
molecular formula Create New Query Add to Query	C6H13NO2
total exact mass Create New Query Add to Query	131.094628656
SMILES Create New Query Add to Query	O=C(O)C(N)CC(C)C

External Identifier	Value
cas Create New Query Add to Query	61-90-5
chebi Create New Query Add to Query	15603
kegg Create New Query Add to Query	D00030
pubchem cid Create New Query Add to Query	6106
chemspider Create New Query Add to Query	5880

Mass Spectral Metadata

Name	Value
accession Create New Query Add to Query	RP000602
date Create New Query Add to Query	2017.10.20
author Create New Query Add to Query	BGC, Helmholtz Zentrum Muenchen
license Create New Query Add to Query	CC BY
copyright Create New Query Add to Query	Copyright (C) 2017
exact mass Create New Query Add to Query	131.09463
instrument Create New Query Add to Query	maXis plus UHR-ToF-MS, Bruker Daltonics
instrument type Create New Query Add to Query	LC-ESI-QTOF
ms level Create New Query Add to Query	MS2
ionization Create New Query Add to Query	ESI
fragmentation mode Create New Query Add to Query	CID
collision energy Create New Query Add to Query	20
column Create New Query Add to Query	BEH C18 1.7um, 2.1x100mm, Waters
flow gradient Create New Query Add to Query	95/5 at 0 min, 95/5 at 1.12 min, 0.5/99.5 at 6.41 min, 0.5/99.5 at 10.01 min
flow rate Create New Query Add to Query	400 uL/min
retention time Create New Query Add to Query	0.844 min
SOLVENT A Create New Query Add to Query	Water with 0.1% formic acid
SOLVENT B Create New Query Add to Query	ACN with 0.1% formic acid
reanalyze Create New Query Add to Query	Peaks with additional N2/O included
whole Create New Query Add to Query	RMassBank 2.4.0
ionization mode Create New Query Add to Query	positive
spectral entropy Create New Query Add to Query	0.18745341202836316
normalized entropy Create New Query Add to Query	0.09633199771292972
precursor m/z Create New Query Add to Query	132.1019
precursor type Create New Query Add to Query	[M+H]+
mass accuracy Create New Query Add to Query	5.288765717959391 ppm
mass error Create New Query Add to Query	-6.986559999972997E-4 Da