MassBank of North America

Spectrum VF-NPL-LTQ006440 for Syringic Acid

Rating: ★★★★☆

Originally submitted to the Vaniya/Fiehn Natural Products Library

SPLASH:
splash10-01b9-0900000000-b652b54dcc21b9315cd5
Submitter:
Arpana Vaniya

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
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)
molecular formula Create New Query Add to Query	C9H10O5
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
InChIKey Create New Query Add to Query	JMSVCTWVEWCHDZ-UHFFFAOYSA-N

Mass Spectral Metadata

Name	Value
collision energy Create New Query Add to Query	35
raw filename Create New Query Add to Query	NP_C1_74_p7_E10_POS_iTree_05.raw
ionization mode Create New Query Add to Query	positive
instrument type Create New Query Add to Query	Linear Ion Trap
instrument Create New Query Add to Query	Thermo Finnigan LTQ
author Create New Query Add to Query	Arpana Vaniya
source introduction Create New Query Add to Query	direct infusion
source voltage Create New Query Add to Query	3.50 kV
capillary temperature Create New Query Add to Query	275 C
ion source Create New Query Add to Query	ESI Ion Max
spectral entropy Create New Query Add to Query	0.9008714442728694
normalized entropy Create New Query Add to Query	0.6498413825654734
precursor m/z Create New Query Add to Query	198.9774556576627
precursor type Create New Query Add to Query	M+H
mass accuracy Create New Query Add to Query	418.83017380961564 ppm
mass error Create New Query Add to Query	-0.08333776233729395 Da