MassBank of North America

Spectrum ML003951 for esculetin

Rating: ★★★★★

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

SPLASH:
splash10-004i-0900000000-293c319b48c0eef0fc1f
Submitter:
Stephan Beisken

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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  Phenylpropanoids and polyketides
  - Class
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    Coumarins and derivatives
    - Subclass
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      Hydroxycoumarins

Compound Metadata

Name	Value
InChI Create New Query Add to Query	InChI=1S/C9H6O4/c10-6-3-5-1-2-9(12)13-8(5)4-7(6)11/h1-4,10-11H
InChIKey Create New Query Add to Query	ILEDWLMCKZNDJK-UHFFFAOYSA-N
molecular formula Create New Query Add to Query	C9H6O4
total exact mass Create New Query Add to Query	178.026608672
SMILES Create New Query Add to Query	O=C1OC=2C=C(O)C(O)=CC2C=C1

External Identifier	Value
cas Create New Query Add to Query	305-01-1
chebi Create New Query Add to Query	490095
kegg Create New Query Add to Query	C09263
pubchem cid Create New Query Add to Query	5281416
chemspider Create New Query Add to Query	4444764

Mass Spectral Metadata

Name	Value
accession Create New Query Add to Query	ML003951
date Create New Query Add to Query	2014.11.14
author Create New Query Add to Query	Mark Earll, Stephan Beisken, EMBL-EBI
license Create New Query Add to Query	CC BY-SA
copyright Create New Query Add to Query	Copyright (C) 2014, European Molecular Biology Laboratory - European Bioinformatics Institute (EMBL-EBI), Hinxton, UK.
publication Create New Query Add to Query	Beisken S et al (2014) Scientific Data, 1:140029, DOI:10.1038/sdata.2014.29. http://www.ebi.ac.uk/metabolights/MTBLS38
exact mass Create New Query Add to Query	178.0266
instrument Create New Query Add to Query	LTQ Orbitrap Velos Thermo Scientific
instrument type Create New Query Add to Query	LC-ESI-ITFT
ms level Create New Query Add to Query	MS2
ionization Create New Query Add to Query	ESI
fragmentation mode Create New Query Add to Query	HCD
collision energy Create New Query Add to Query	50 % (nominal)
resolution Create New Query Add to Query	7500
column Create New Query Add to Query	HSS T3 1.7 um, 2x150 mm, Waters
flow gradient Create New Query Add to Query	100/0 at 0 min, 90/10 at 7.5 min, 0/100 at 10 min, 0/100 at 12 min, 100/0 at 18 min, 100/0 at 25 min
flow rate Create New Query Add to Query	250 uL/min at 0 min, 400 uL/min at 7.5 min
retention time Create New Query Add to Query	9.2 min
SOLVENT A Create New Query Add to Query	0.2% Formic Acid
SOLVENT B Create New Query Add to Query	98/2/0.2 Acetonitrile/Water/Formic Acid
recalibrate Create New Query Add to Query	loess on assigned fragments and MS1
reanalyze Create New Query Add to Query	Peaks with additional N2/O included
whole Create New Query Add to Query	RMassBank 1.7.0
ionization mode Create New Query Add to Query	negative
spectral entropy Create New Query Add to Query	0.21809108873641353
normalized entropy Create New Query Add to Query	0.135507612348074
precursor m/z Create New Query Add to Query	177.0193
precursor type Create New Query Add to Query	[M-H]-
mass accuracy Create New Query Add to Query	0.18456744564944452 ppm
mass error Create New Query Add to Query	-3.2672000031652715E-5 Da