MassBank of North America

Spectrum EMBL-MCF_spec209344 for L-CYSTINE

Rating: ★★★★★

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

SPLASH:
splash10-00di-5900000000-e82428832cad690839d3
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
        Intermediate Parent 3
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        Cysteine and derivatives

Compound Metadata

Name	Value
monoisotopic mass Create New Query Add to Query	240.0238492
pubchem Create New Query Add to Query	67678
InChI Create New Query Add to Query	InChI=1S/C6H12N2O4S2/c7-3(5(9)10)1-13-14-2-4(8)6(11)12/h3-4H,1-2,7-8H2,(H,9,10)(H,11,12)/t3-,4-/m0/s1
InChIKey Create New Query Add to Query	LEVWYRKDKASIDU-IMJSIDKUSA-N
molecular formula Create New Query Add to Query	C6H12N2O4S2
total exact mass Create New Query Add to Query	240.023848864
SMILES Create New Query Add to Query	O=C(O)C(N)CSSCC(N)C(=O)O

Mass Spectral Metadata

Name	Value
retention time Create New Query Add to Query	1.6349148
dataset Create New Query Add to Query	IROA_retest_neg_Mix_7.mzML
standard Create New Query Add to Query	278: L-CYSTINE
curatr spec id Create New Query Add to Query	spec209344
scan number Create New Query Add to Query	721
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	1.67732990432359
normalized entropy Create New Query Add to Query	0.521091833168889
precursor m/z Create New Query Add to Query	239.016307418185
mass accuracy Create New Query Add to Query	1.1105761689854174 ppm
mass error Create New Query Add to Query	-2.6544581501752873E-4 Da