MassBank of North America

Spectrum EMBL-MCF_spec382370 for L-CYSTEINE

Rating: ★★★★★

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

SPLASH:
splash10-004i-9000000000-124be304c430eb70234a
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
pubchem Create New Query Add to Query	5862
monoisotopic mass Create New Query Add to Query	121.01974963
InChI Create New Query Add to Query	InChI=1S/C3H7NO2S/c4-2(1-7)3(5)6/h2,7H,1,4H2,(H,5,6)/t2-/m0/s1
InChIKey Create New Query Add to Query	XUJNEKJLAYXESH-REOHCLBHSA-N
molecular formula Create New Query Add to Query	C3H7NO2S
total exact mass Create New Query Add to Query	121.019749464
SMILES Create New Query Add to Query	O=C(O)C(N)CS

Mass Spectral Metadata

Name	Value
dataset Create New Query Add to Query	Amino_acid_Std_neg_Cysteine.mzML
standard Create New Query Add to Query	9: L-CYSTEINE
retention time Create New Query Add to Query	5.0262148
curatr spec id Create New Query Add to Query	spec382370
scan number Create New Query Add to Query	3194
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)
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
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	0.45313953356883657
normalized entropy Create New Query Add to Query	0.21791405263683283
precursor m/z Create New Query Add to Query	120.011169433594
mass accuracy Create New Query Add to Query	10.865908666205284 ppm
mass error Create New Query Add to Query	-0.00130403040598992 Da