MassBank of North America

Spectrum EMBL-MCF_spec123437 for HISTAMINE

Rating: ★★★★★

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

SPLASH:
splash10-01ot-9400000000-24c0881e9f3bf9e97c37
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 nitrogen compounds
  - Class
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    Organonitrogen compounds
    - Subclass
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      Amines
      - Intermediate Parent 1
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        Primary amines

Compound Metadata

Name	Value
SMILES Create New Query Add to Query	N1=CNC(=C1)CCN
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
monoisotopic mass Create New Query Add to Query	111.07964729
pubchem Create New Query Add to Query	774
total exact mass Create New Query Add to Query	111.07964728799999

Mass Spectral Metadata

Name	Value
dataset Create New Query Add to Query	IROA_PLATE_pos_3_F.mzML
standard Create New Query Add to Query	492: HISTAMINE
retention time Create New Query Add to Query	3.8623639
curatr spec id Create New Query Add to Query	spec123437
scan number Create New Query Add to Query	1292
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	0.9536524420138633
normalized entropy Create New Query Add to Query	0.3132354783126407
precursor m/z Create New Query Add to Query	112.087000182377
mass accuracy Create New Query Add to Query	5.505594957390369 ppm
mass error Create New Query Add to Query	-6.171056229931082E-4 Da