MassBank of North America

Spectrum EMBL-MCF_spec388914 for L-PROLINE

Rating: ★★★★★

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

SPLASH:
splash10-03di-3900000000-0ecafe7201f0c932e181
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

Compound Metadata

Name	Value
monoisotopic mass Create New Query Add to Query	115.06332853
pubchem Create New Query Add to Query	145742
InChI Create New Query Add to Query	InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m0/s1
InChIKey Create New Query Add to Query	ONIBWKKTOPOVIA-BYPYZUCNSA-N
molecular formula Create New Query Add to Query	C5H9NO2
total exact mass Create New Query Add to Query	115.063328528
SMILES Create New Query Add to Query	O=C(O)C1NCCC1

Mass Spectral Metadata

Name	Value
ms level Create New Query Add to Query	MS2
normalized collion energy Create New Query Add to Query	33.33
instrument Create New Query Add to Query	Thermo Q-Exactive Plus
instrument type Create New Query Add to Query	LC-ESI-QFT
dataset Create New Query Add to Query	Amino_acid_Std_neg_Proline.mzML
standard Create New Query Add to Query	6: L-PROLINE
retention time Create New Query Add to Query	4.6757223
curatr spec id Create New Query Add to Query	spec388914
scan number Create New Query Add to Query	2974
collision energy Create New Query Add to Query	33.33 eV
column Create New Query Add to Query	Xbridge Amide (100x 2.1mm; 2.6uM)
method id Create New Query Add to Query	HILIC_BA1
mobile phase Create New Query Add to Query	7.5 mM Ammonium acetate+0.1% NH4OH (A), ACN (B)
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	0.9902547348403423
normalized entropy Create New Query Add to Query	0.508890266758249
precursor m/z Create New Query Add to Query	114.054719240839
mass accuracy Create New Query Add to Query	11.689890342666441 ppm
mass error Create New Query Add to Query	-0.0013332871609890162 Da