MassBank of North America

Spectrum GLS00002 for Sarcosine

Rating: ★★★★☆

Originally submitted to the MassBank High Quality Mass Spectral Database as MassBank

SPLASH:
splash10-014i-0900000000-22864bae97055c3845b6
Submitter:
Hiromi Miyagawa

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

Compound Metadata

Name	Value
compound class Create New Query Add to Query	Natural Product
InChI Create New Query Add to Query	InChI=1S/C3H7NO2/c1-4-2-3(5)6/h4H,2H2,1H3,(H,5,6)
InChIKey Create New Query Add to Query	FSYKKLYZXJSNPZ-UHFFFAOYSA-N
molecular formula Create New Query Add to Query	C3H7NO2
total exact mass Create New Query Add to Query	89.047678464
SMILES Create New Query Add to Query	O=C(O)CNC

External Identifier	Value
cas Create New Query Add to Query	107-97-1
chebi Create New Query Add to Query	15611
kegg Create New Query Add to Query	C00213
pubchem Create New Query Add to Query	3513

Mass Spectral Metadata

Name	Value
accession Create New Query Add to Query	GLS00002
date Create New Query Add to Query	2016.01.19 (Created 2012.08.03, modified 2013.07.31)
author Create New Query Add to Query	Miyagawa H, Akimoto S, Yamasaki K, GL Sciences Inc.
license Create New Query Add to Query	CC BY-SA
copyright Create New Query Add to Query	GL Sciences Inc.
comment Create New Query Add to Query	The chemical compound was chemically modified with N-methyl-N-trimethylsilyl-trifluoroacetamide(MSTFA) before GC-MS analysis. When it has two or more functional groups, this modification gave a mixture of the TMS derivatives having different number of TMS groups at different functional groups.
exact mass Create New Query Add to Query	89.04768
instrument Create New Query Add to Query	GCMS-2010 Plus, Shimadzu
instrument type Create New Query Add to Query	EI-B
ms level Create New Query Add to Query	MS1
gas pressure Create New Query Add to Query	75 kPa
ion source temperature Create New Query Add to Query	200 C
scan range m/z Create New Query Add to Query	85-500
column Create New Query Add to Query	InertCap 5MS/NP 0.25 mmI.D. x 30 m, df=0.25 um
injection temperature Create New Query Add to Query	230 C
oven temperature Create New Query Add to Query	80 C(2 min)-15 C/min - 330C
retention index Create New Query Add to Query	1143
retention time Create New Query Add to Query	359.28
transfer line temperature Create New Query Add to Query	250 C
derivatization type Create New Query Add to Query	2 TMS
whole Create New Query Add to Query	GCMSsolution
ionization mode Create New Query Add to Query	positive
spectral entropy Create New Query Add to Query	1.6788981779501826
normalized entropy Create New Query Add to Query	0.2875943302187312