MassBank of North America

Spectrum EMBL-MCF_spec52323 for HISTAMINE

Rating: ★★★★★

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

SPLASH:
splash10-03di-3900000000-65101b189d2dfe66b9b8
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
- Create New Query
- Add to Query
Organic compounds
- Superclass
  Create New Query
  Add to Query
  Organic nitrogen compounds
  - Class
    Create New Query
    Add to Query
    Organonitrogen compounds
    - Subclass
      Create New Query
      Add to Query
      Amines
      - Intermediate Parent 1
        Create New Query
        Add to Query
        Primary amines

Compound Metadata

Name	Value
monoisotopic mass Create New Query Add to Query	111.07964729
pubchem Create New Query Add to Query	774
InChI Create New Query Add to Query	InChI=1S/C5H9N3/c6-2-1-5-3-7-4-8-5/h3-4H,1-2,6H2,(H,7,8)
InChIKey Create New Query Add to Query	NTYJJOPFIAHURM-UHFFFAOYSA-N
molecular formula Create New Query Add to Query	C5H9N3
total exact mass Create New Query Add to Query	111.07964728799999
SMILES Create New Query Add to Query	N1=CNC(=C1)CCN

Mass Spectral Metadata

Name	Value
dataset Create New Query Add to Query	IROA_PLATE_neg_3_F.mzML
standard Create New Query Add to Query	492: HISTAMINE
retention time Create New Query Add to Query	3.1843279
curatr spec id Create New Query Add to Query	spec52323
scan number Create New Query Add to Query	1422
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	negative
spectral entropy Create New Query Add to Query	1.492638433007048
normalized entropy Create New Query Add to Query	0.6006818940801628
precursor m/z Create New Query Add to Query	110.071011399192
mass accuracy Create New Query Add to Query	12.354649881891056 ppm
mass error Create New Query Add to Query	-0.0013598888079826565 Da