MassBank of North America

Spectrum VF-NPL-LTQ000840 for obscurolide A1

Rating: ★★★★☆

Originally submitted to the Vaniya/Fiehn Natural Products Library

SPLASH:
splash10-0udi-0190000000-85aef836ae4e79673e2c
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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        Aminobenzoic acids and derivatives

Compound Metadata

Name	Value
InChI Create New Query Add to Query	InChI=1S/C15H17NO5/c1-9(17)2-7-13-12(8-14(18)21-13)16-11-5-3-10(4-6-11)15(19)20/h2-7,9,12-13,16-17H,8H2,1H3,(H,19,20)/b7-2+
molecular formula Create New Query Add to Query	C15H17NO5
total exact mass Create New Query Add to Query	291.11067264400003
SMILES Create New Query Add to Query	O=C(O)C1=CC=C(C=C1)NC2CC(=O)OC2C=CC(O)C
InChIKey Create New Query Add to Query	IZSWILLJDXDGDJ-FARCUNLSSA-N

Mass Spectral Metadata

Name	Value
collision energy Create New Query Add to Query	35
raw filename Create New Query Add to Query	MX_C1_320_p1_E06_NEG_iTree_04.raw
ionization mode Create New Query Add to Query	negative
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	0.579722861795368
normalized entropy Create New Query Add to Query	0.5276864893785127
precursor m/z Create New Query Add to Query	290.16016314106605
precursor type Create New Query Add to Query	M-H
mass accuracy Create New Query Add to Query	195.63849307049642 ppm
mass error Create New Query Add to Query	0.05676649706600756 Da