MassBank of North America

Spectrum EMBL-MCF_spec45195 for PIPECOLATE

Rating: ★★★★★

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

SPLASH:
splash10-004i-0900000000-10566bec926e1f88021c
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
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        Alpha amino acids

Compound Metadata

Name	Value
pubchem Create New Query Add to Query	439227
monoisotopic mass Create New Query Add to Query	129.07897859
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_neg_2_G.mzML
standard Create New Query Add to Query	401: PIPECOLATE
retention time Create New Query Add to Query	1.1963243
curatr spec id Create New Query Add to Query	spec45195
scan number Create New Query Add to Query	531
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	1.1377617181548358
normalized entropy Create New Query Add to Query	0.4201405563647796
precursor m/z Create New Query Add to Query	128.070403325103
mass accuracy Create New Query Add to Query	10.144942650871096 ppm
mass error Create New Query Add to Query	-0.0012992668970071009 Da