MassBank of North America

Spectrum EMBL-MCF_spec159812 for SARCOSINE

Rating: ★★★★★

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

SPLASH:
splash10-0006-9000000000-07d21f0d228050755d7b
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 acids and derivatives
  - Class
    Create New Query
    Add to Query
    Carboxylic acids and derivatives
    - Subclass
      Create New Query
      Add to Query
      Amino acids, peptides, and analogues
      - Intermediate Parent 1
        Create New Query
        Add to Query
        Amino acids and derivatives
        Intermediate Parent 2
        Create New Query
        Add to Query
        Alpha amino acids and derivatives

Compound Metadata

Name	Value
monoisotopic mass Create New Query Add to Query	89.04767846
pubchem Create New Query Add to Query	1088
InChI Create New Query Add to Query	InChI=1S/C3H7NO2/c1-4-2-3(5)6/h4H,2H2,1H3,(H,5,6)
InChIKey Create New Query Add to Query	FSYKKLYZXJSNPZ-UHFFFAOYSA-N
molecular formula Create New Query Add to Query	C3H7NO2
total exact mass Create New Query Add to Query	89.047678464
SMILES Create New Query Add to Query	O=C(O)CNC

Mass Spectral Metadata

Name	Value
ms level Create New Query Add to Query	MS2
dataset Create New Query Add to Query	IROA_retest_pos_Mix_5.mzML
standard Create New Query Add to Query	260: SARCOSINE
retention time Create New Query Add to Query	6.5080421
curatr spec id Create New Query Add to Query	spec159812
scan number Create New Query Add to Query	2329
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
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	1.3489897319089252
normalized entropy Create New Query Add to Query	0.6487269321450463
precursor m/z Create New Query Add to Query	90.055443938978
mass accuracy Create New Query Add to Query	2.2711011467323328 ppm
mass error Create New Query Add to Query	-2.0452502199930223E-4 Da