MassBank of North America

Spectrum EMBL-MCF_spec115068 for L-HISTIDINE

Rating: ★★★★★

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

SPLASH:
splash10-03di-0900000000-8ef5de5a38331b0d4441
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
monoisotopic mass Create New Query Add to Query	155.06947653
pubchem Create New Query Add to Query	6274
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_2_F.mzML
standard Create New Query Add to Query	398: L-HISTIDINE
retention time Create New Query Add to Query	5.3400764
curatr spec id Create New Query Add to Query	spec115068
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	1.1112489240840067
normalized entropy Create New Query Add to Query	0.32063866239383854
precursor m/z Create New Query Add to Query	156.076596400673
mass accuracy Create New Query Add to Query	5.446859725311462 ppm
mass error Create New Query Add to Query	-8.501273269985177E-4 Da