Spectrum UA001803 for 1,4-naphthalene-dione

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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.

Compound Metadata

NameValue
InChI=1S/C10H6O2/c11-9-5-6-10(12)8-4-2-1-3-7(8)9/h1-6H
FRASJONUBLZVQX-UHFFFAOYSA-N
C10H6O2
158.036779432
O=C1C=CC(=O)C=2C=CC=CC12

Mass Spectral Metadata

NameValue
UA001803
2014.06.24
C. Gallampois (Umea), E. Schymanski (Eawag), W. Brack (UFZ)
CC BY
Copyright (C) Eawag, 2014
Multi-criteria approach for tentative identification of polyaromatic river mutagens
158.0368
LTQ Orbitrap XL Thermo Scientific
APCI-ITFT
MS2
APCI
CID
35 % (nominal)
30000
N/A
Direct infusion experiment
5 uL/min
N/A min
methanol
N/A
loess on assigned fragments and MS1
Peaks with additional N2/O included
RMassBank 1.5.2.3
positive
0.0
NaN
159.0441
[M+H]+
4.08334543700278 ppm
-6.494320000172138E-4 Da