MassBank of North America

Spectrum RP012012 for Pyrocatechol

Rating: ★★★★★

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

SPLASH:
splash10-0a4i-1900000000-109951428a5ca278b5fc
Submitter:
Philippe Kopplin

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
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  Benzenoids
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    Phenols
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      Benzenediols

Compound Metadata

Name	Value
InChI Create New Query Add to Query	InChI=1S/C6H6O2/c7-5-3-1-2-4-6(5)8/h1-4,7-8H
InChIKey Create New Query Add to Query	YCIMNLLNPGFGHC-UHFFFAOYSA-N
molecular formula Create New Query Add to Query	C6H6O2
total exact mass Create New Query Add to Query	110.036779432
SMILES Create New Query Add to Query	OC=1C=CC=CC1O

External Identifier	Value
cas Create New Query Add to Query	120-80-9
chebi Create New Query Add to Query	18135
kegg Create New Query Add to Query	C15571
pubchem cid Create New Query Add to Query	289
chemspider Create New Query Add to Query	13837760

Mass Spectral Metadata

Name	Value
accession Create New Query Add to Query	RP012012
date Create New Query Add to Query	2017.11.29
author Create New Query Add to Query	BGC, Helmholtz Zentrum Muenchen
license Create New Query Add to Query	CC BY
copyright Create New Query Add to Query	Copyright (C) 2017
exact mass Create New Query Add to Query	110.0368
instrument Create New Query Add to Query	maXis plus UHR-ToF-MS, Bruker Daltonics
instrument type Create New Query Add to Query	LC-ESI-QTOF
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	CID
collision energy Create New Query Add to Query	20
column Create New Query Add to Query	BEH C18 1.7um, 2.1x100mm, Waters
flow gradient Create New Query Add to Query	95/5 at 0 min, 95/5 at 1.12 min, 0.5/99.5 at 6.41 min, 0.5/99.5 at 10.01 min
flow rate Create New Query Add to Query	400 uL/min
retention time Create New Query Add to Query	2.599 min
SOLVENT A Create New Query Add to Query	Water with 0.1% formic acid
SOLVENT B Create New Query Add to Query	ACN with 0.1% formic acid
reanalyze Create New Query Add to Query	Peaks with additional N2/O included
whole Create New Query Add to Query	RMassBank 2.4.0
ionization mode Create New Query Add to Query	negative
spectral entropy Create New Query Add to Query	0.9697206201489097
normalized entropy Create New Query Add to Query	0.602521298061329
precursor m/z Create New Query Add to Query	109.0295
precursor type Create New Query Add to Query	[M-H]-
mass accuracy Create New Query Add to Query	0.03147771933052852 ppm
mass error Create New Query Add to Query	-3.431999999747859E-6 Da