MassBank of North America

Spectrum EMBL-MCF_spec133724 for L-HISTIDINE

Rating: ★★★★★

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

SPLASH:
splash10-03di-0900000000-5023516073207b630a68
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

Compound Metadata

Name	Value
pubchem Create New Query Add to Query	6274
monoisotopic mass Create New Query Add to Query	155.06947653
InChI Create New Query Add to Query	InChI=1S/C6H9N3O2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5H,1,7H2,(H,8,9)(H,10,11)/t5-/m0/s1
InChIKey Create New Query Add to Query	HNDVDQJCIGZPNO-YFKPBYRVSA-N
molecular formula Create New Query Add to Query	C6H9N3O2
total exact mass Create New Query Add to Query	155.069476528
SMILES Create New Query Add to Query	O=C(O)C(N)CC1=CN=CN1

Mass Spectral Metadata

Name	Value
dataset Create New Query Add to Query	IROA_PLATE_pos_4_E.mzML
standard Create New Query Add to Query	568: L-HISTIDINE
retention time Create New Query Add to Query	5.3684685
curatr spec id Create New Query Add to Query	spec133724
scan number Create New Query Add to Query	1790
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	1.160796992113451
normalized entropy Create New Query Add to Query	0.31467468822243555
precursor m/z Create New Query Add to Query	156.076559867771
mass accuracy Create New Query Add to Query	5.680931395059137 ppm
mass error Create New Query Add to Query	-8.866602289856473E-4 Da