MassBank of North America

Spectrum EMBL-MCF_spec356376 for L-Arginine

Rating: ★★★★★

Originally submitted to the EMBL - Metabolomics Core Facility Spectral Library as EMBL-MCF

SPLASH:
splash10-004i-2900000000-f656cebc7c4c9771cd96
Submitter:
Prasad Phapale

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
        Intermediate Parent 3
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        Alpha amino acids

Compound Metadata

Name	Value
monoisotopic mass Create New Query Add to Query	174.11167569
pubchem Create New Query Add to Query	28782
InChI Create New Query Add to Query	InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1
InChIKey Create New Query Add to Query	ODKSFYDXXFIFQN-BYPYZUCNSA-N
molecular formula Create New Query Add to Query	C6H14N4O2
total exact mass Create New Query Add to Query	174.111675688
SMILES Create New Query Add to Query	O=C(O)C(N)CCCNC(=N)N

Mass Spectral Metadata

Name	Value
dataset Create New Query Add to Query	Amino_acid_Std_mic_pos.mzML
standard Create New Query Add to Query	2: L-Arginine
retention time Create New Query Add to Query	11.019316
curatr spec id Create New Query Add to Query	spec356376
scan number Create New Query Add to Query	8067
collision energy Create New Query Add to Query	30.0 eV
column Create New Query Add to Query	Xbridge Amide (100x 2.1mm; 2.6uM)
method id Create New Query Add to Query	HILIC_BA1
mobile phase Create New Query Add to Query	7.5 mM Ammonium acetate+0.1% NH4OH (A), ACN (B)
normalized collion energy Create New Query Add to Query	30.0
instrument Create New Query Add to Query	Thermo Q-Exactive Plus
instrument type Create New Query Add to Query	LC-ESI-QFT
ms level Create New Query Add to Query	MS2
author Create New Query Add to Query	Prasad Phapale
ionization mode Create New Query Add to Query	positive
spectral entropy Create New Query Add to Query	1.8217604691889488
normalized entropy Create New Query Add to Query	0.6187122511551191
precursor m/z Create New Query Add to Query	175.118913654252
mass accuracy Create New Query Add to Query	4.180209508604016 ppm
mass error Create New Query Add to Query	-7.320337479939099E-4 Da