MassBank of North America

Spectrum CCMSLIB00005463990 for 3-SULFINOALANINE

Rating: ★★★☆☆

Originally submitted to the Global Natural Product Social Molecular Networking Library as GNPS

SPLASH:
splash10-052r-9600000000-c6ad97ac104458544b47
Submitter:
GNPS Team

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
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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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        Alpha amino acids

Compound Metadata

Name	Value
cas number Create New Query Add to Query	207121-48-0
InChI Create New Query Add to Query	InChI=1S/C3H7NO4S/c4-2(3(5)6)1-9(7)8/h2,9H,1,4H2,(H,5,6)/t2-/m0/s1
molecular formula Create New Query Add to Query	C3H7NO4S
total exact mass Create New Query Add to Query	153.00957870399998
SMILES Create New Query Add to Query	O=C(O)C(N)CS(=O)=O
InChIKey Create New Query Add to Query	WVMUCBHSEHBMKA-REOHCLBHSA-N

Mass Spectral Metadata

Name	Value
ion source Create New Query Add to Query	ESI
compound source Create New Query Add to Query	Commercial
instrument Create New Query Add to Query	Orbitrap
exact mass Create New Query Add to Query	153.01
charge state Create New Query Add to Query	-1
source file Create New Query Add to Query	MSV000084493/peak/mzXML/GNPS00004_H7_n.mzXML
ms level Create New Query Add to Query	MS2
origin Create New Query Add to Query	GNPS-MSMLS
author Create New Query Add to Query	Dorrestein, mpanitchpakdi, Kelly Weldon
ionization mode Create New Query Add to Query	negative
spectral entropy Create New Query Add to Query	1.8232873899027706
normalized entropy Create New Query Add to Query	0.5737119278760454
precursor m/z Create New Query Add to Query	152.002
precursor type Create New Query Add to Query	[M-H]-
mass accuracy Create New Query Add to Query	1.9914474808087628 ppm
mass error Create New Query Add to Query	-3.0270399997789355E-4 Da