MassBank of North America

Spectrum KO001814 for Syringate

Rating: ★★★★☆

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

SPLASH:
splash10-00di-1900000000-01d0ea76c3ba0db41782
Submitter:
Yuji Kakazu

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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  Benzenoids
  - Class
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    Benzene and substituted derivatives
    - Subclass
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      Benzoic acids and derivatives
      - Intermediate Parent 1
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        Hydroxybenzoic acid derivatives

Compound Metadata

Name	Value
molecular formula Create New Query Add to Query	C9H10O5
InChI Create New Query Add to Query	InChI=1S/C9H10O5/c1-13-6-3-5(9(11)12)4-7(14-2)8(6)10/h3-4,10H,1-2H3,(H,11,12)
InChIKey Create New Query Add to Query	JMSVCTWVEWCHDZ-UHFFFAOYSA-N
total exact mass Create New Query Add to Query	198.05282341999998
SMILES Create New Query Add to Query	O=C(O)C1=CC(OC)=C(O)C(OC)=C1

External Identifier	Value
cas Create New Query Add to Query	530-57-4
kegg Create New Query Add to Query	C10833
pubchem sid Create New Query Add to Query	13016

Mass Spectral Metadata

Name	Value
accession Create New Query Add to Query	KO001814
date Create New Query Add to Query	2016.01.19 (Created 2007.07.07, modified 2011.05.10)
author Create New Query Add to Query	Kakazu Y, Horai H, Institute for Advanced Biosciences, Keio Univ.
license Create New Query Add to Query	CC BY-NC-SA
comment Create New Query Add to Query	KEIO_ID S018
exact mass Create New Query Add to Query	198.05282
instrument Create New Query Add to Query	API3000, Applied Biosystems
instrument type Create New Query Add to Query	LC-ESI-QQ
ms level Create New Query Add to Query	MS2
collision energy Create New Query Add to Query	30 V
ionization mode Create New Query Add to Query	negative
spectral entropy Create New Query Add to Query	1.9516643896659782
normalized entropy Create New Query Add to Query	0.7395308801232092
precursor m/z Create New Query Add to Query	197
precursor type Create New Query Add to Query	[M-H]-
mass accuracy Create New Query Add to Query	231.20517766493012 ppm
mass error Create New Query Add to Query	-0.045547419999991234 Da