MassBank of North America

Spectrum EMBL-MCF_spec186061 for CITRULLINE

Rating: ★★★★★

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

SPLASH:
splash10-0bt9-1900000000-e0aee22941ad81fe84f4
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	175.09569128
pubchem Create New Query Add to Query	9750
InChI Create New Query Add to Query	InChI=1S/C6H13N3O3/c7-4(5(10)11)2-1-3-9-6(8)12/h4H,1-3,7H2,(H,10,11)(H3,8,9,12)/t4-/m0/s1
InChIKey Create New Query Add to Query	RHGKLRLOHDJJDR-BYPYZUCNSA-N
molecular formula Create New Query Add to Query	C6H13N3O3
total exact mass Create New Query Add to Query	175.095691276
SMILES Create New Query Add to Query	O=C(O)C(N)CCCNC(=N)O

Mass Spectral Metadata

Name	Value
dataset Create New Query Add to Query	IROA_retest_pos_Mix_2.mzML
standard Create New Query Add to Query	246: CITRULLINE
retention time Create New Query Add to Query	5.5801274
curatr spec id Create New Query Add to Query	spec186061
scan number Create New Query Add to Query	2147
collision energy Create New Query Add to Query	35.0 eV
column Create New Query Add to Query	Luna Amino (150x 2 mm; 3uM)
method id Create New Query Add to Query	HILIC_BA2
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	35.0
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	1.815742240242904
normalized entropy Create New Query Add to Query	0.5573015467938022
precursor m/z Create New Query Add to Query	176.102970170488
mass accuracy Create New Query Add to Query	3.924439839573246 ppm
mass error Create New Query Add to Query	-6.91105512004242E-4 Da