MassBank of North America

Spectrum Fiehn_lab000073 for Ser-Pro

Rating: ★★★☆☆

Originally submitted to the Dipeptide library, in positive mode, curated by Libgen as Dipeptide_pos

SPLASH:
splash10-014i-7900000000-b8d9e2f241f7be189fd6
Submitter:
Fanzhou Kong

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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        Peptides

Compound Metadata

Name	Value
molecular formula Create New Query Add to Query	C8H14N2O4
total exact mass Create New Query Add to Query	202.095356928
SMILES Create New Query Add to Query	O=C(O)C1N(C(=O)C(N)CO)CCC1
InChI Create New Query Add to Query	InChI=1S/C8H14N2O4/c9-5(4-11)7(12)10-3-1-2-6(10)8(13)14/h5-6,11H,1-4,9H2,(H,13,14)
InChIKey Create New Query Add to Query	WBAXJMCUFIXCNI-UHFFFAOYSA-N

Mass Spectral Metadata

Name	Value
retention time Create New Query Add to Query	2.098266666667
ms level Create New Query Add to Query	MS2
formula Create New Query Add to Query	C8H14N2O4
exact mass Create New Query Add to Query	202.095356928
spectrum entropy Create New Query Add to Query	1.2434080839157104
origin Create New Query Add to Query	dipep_pos.msp
ionization mode Create New Query Add to Query	positive
spectral entropy Create New Query Add to Query	1.2434081330751272
normalized entropy Create New Query Add to Query	0.5979529157961635
precursor m/z Create New Query Add to Query	203.1026334
precursor type Create New Query Add to Query	[M+H]+
mass accuracy Create New Query Add to Query	3.4146676898741415 ppm
mass error Create New Query Add to Query	-6.935279999993327E-4 Da