MassBank of North America

Spectrum EMBL-MCF_spec137688 for TYRAMINE

Rating: ★★★★★

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

SPLASH:
splash10-00di-0900000000-bec15466769e04f02faf
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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  Benzenoids
  - Class
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    Benzene and substituted derivatives
    - Subclass
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      Phenethylamines

Compound Metadata

Name	Value
monoisotopic mass Create New Query Add to Query	137.08406397
pubchem Create New Query Add to Query	5610
InChI Create New Query Add to Query	InChI=1S/C8H11NO/c9-6-5-7-1-3-8(10)4-2-7/h1-4,10H,5-6,9H2
InChIKey Create New Query Add to Query	DZGWFCGJZKJUFP-UHFFFAOYSA-N
molecular formula Create New Query Add to Query	C8H11NO
total exact mass Create New Query Add to Query	137.084063972
SMILES Create New Query Add to Query	OC1=CC=C(C=C1)CCN

Mass Spectral Metadata

Name	Value
dataset Create New Query Add to Query	IROA_PLATE_pos_5_A.mzML
standard Create New Query Add to Query	611: TYRAMINE
retention time Create New Query Add to Query	1.1897823
curatr spec id Create New Query Add to Query	spec137688
scan number Create New Query Add to Query	399
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	0.5197944545349565
normalized entropy Create New Query Add to Query	0.17073103094738198
precursor m/z Create New Query Add to Query	138.091046991777
mass accuracy Create New Query Add to Query	7.147315082988789 ppm
mass error Create New Query Add to Query	-9.869802229900415E-4 Da