MassBank of North America

Spectrum EMBL-MCF_spec56298 for GLUTATHIONE

Rating: ★★★★★

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

SPLASH:
splash10-002f-1910000000-f1115abd8b4b289d6dab
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

Compound Metadata

Name	Value
monoisotopic mass Create New Query Add to Query	307.08380643
pubchem Create New Query Add to Query	124886
InChI Create New Query Add to Query	InChI=1S/C10H17N3O6S/c11-5(10(18)19)1-2-7(14)13-6(4-20)9(17)12-3-8(15)16/h5-6,20H,1-4,11H2,(H,12,17)(H,13,14)(H,15,16)(H,18,19)/t5-,6-/m0/s1
InChIKey Create New Query Add to Query	RWSXRVCMGQZWBV-WDSKDSINSA-N
molecular formula Create New Query Add to Query	C10H17N3O6S
total exact mass Create New Query Add to Query	307.08380626400003
SMILES Create New Query Add to Query	O=C(O)CN=C(O)C(N=C(O)CCC(N)C(=O)O)CS

Mass Spectral Metadata

Name	Value
collision energy Create New Query Add to Query	35.0 eV
dataset Create New Query Add to Query	IROA_PLATE_neg_3_H.mzML
standard Create New Query Add to Query	515: GLUTATHIONE
retention time Create New Query Add to Query	7.3727778
curatr spec id Create New Query Add to Query	spec56298
scan number Create New Query Add to Query	3249
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	3.168527409038901
normalized entropy Create New Query Add to Query	0.7076812713291851
precursor m/z Create New Query Add to Query	306.076729086637
mass accuracy Create New Query Add to Query	0.6495842971779239 ppm
mass error Create New Query Add to Query	1.988226369462609E-4 Da