MassBank of North America

Spectrum EMBL-MCF_spec115832 for PIPECOLATE

Rating: ★★★★★

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

SPLASH:
splash10-001i-9600000000-1124602ec36e97609e0c
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
        Intermediate Parent 3
        Create New Query
        Add to Query
        Alpha amino acids

Compound Metadata

Name	Value
monoisotopic mass Create New Query Add to Query	129.07897859
pubchem Create New Query Add to Query	439227
InChI Create New Query Add to Query	InChI=1S/C6H11NO2/c8-6(9)5-3-1-2-4-7-5/h5,7H,1-4H2,(H,8,9)/t5-/m0/s1
InChIKey Create New Query Add to Query	HXEACLLIILLPRG-YFKPBYRVSA-N
molecular formula Create New Query Add to Query	C6H11NO2
total exact mass Create New Query Add to Query	129.078978592
SMILES Create New Query Add to Query	O=C(O)C1NCCCC1

Mass Spectral Metadata

Name	Value
dataset Create New Query Add to Query	IROA_PLATE_pos_2_G.mzML
standard Create New Query Add to Query	401: PIPECOLATE
retention time Create New Query Add to Query	2.5588115
curatr spec id Create New Query Add to Query	spec115832
scan number Create New Query Add to Query	860
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	0.9524781753245682
normalized entropy Create New Query Add to Query	0.29590398236737453
precursor m/z Create New Query Add to Query	130.086066769818
mass accuracy Create New Query Add to Query	6.778759662013778 ppm
mass error Create New Query Add to Query	-8.818221820092731E-4 Da