MassBank of North America

Spectrum EMBL-MCF_spec66411 for 4-HYDROXY-L-PHENYLGLYCINE

Rating: ★★★★★

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

SPLASH:
splash10-001i-9700000000-ac690ed26fff363fe931
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
        Intermediate Parent 3
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        Alpha amino acids

Compound Metadata

Name	Value
monoisotopic mass Create New Query Add to Query	167.05824315
pubchem Create New Query Add to Query	36143
InChI Create New Query Add to Query	InChI=1S/C8H9NO3/c9-7(8(11)12)5-1-3-6(10)4-2-5/h1-4,7,10H,9H2,(H,11,12)/t7-/m0/s1
InChIKey Create New Query Add to Query	LJCWONGJFPCTTL-ZETCQYMHSA-N
molecular formula Create New Query Add to Query	C8H9NO3
total exact mass Create New Query Add to Query	167.05824314799997
SMILES Create New Query Add to Query	O=C(O)C(N)C1=CC=C(O)C=C1

Mass Spectral Metadata

Name	Value
dataset Create New Query Add to Query	IROA_PLATE_neg_4_G.mzML
standard Create New Query Add to Query	600: 4-HYDROXY-L-PHENYLGLYCINE
retention time Create New Query Add to Query	5.0442839
curatr spec id Create New Query Add to Query	spec66411
scan number Create New Query Add to Query	2232
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	1.7664709078486975
normalized entropy Create New Query Add to Query	0.555834168376971
precursor m/z Create New Query Add to Query	166.049895245473
mass accuracy Create New Query Add to Query	6.455303843396239 ppm
mass error Create New Query Add to Query	-0.0010719025269736449 Da