Spectrum UA001101 for 9-Fluorenone

Rating: (*)(*)(*)(*)(*)

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
C13H8O
InChI=1S/C13H8O/c14-13-11-7-3-1-5-9(11)10-6-2-4-8-12(10)13/h1-8H
YLQWCDOCJODRMT-UHFFFAOYSA-N
180.057514876
O=C1C=2C=CC=CC2C=3C=CC=CC13

Mass Spectral Metadata

NameValue
UA001101
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
180.0575
LTQ Orbitrap XL Thermo Scientific
ESI-ITFT
MS2
ESI
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
0.7252808617193809
0.6601790906586954
181.0648
[M+H]+
3.782491130292672 ppm
-6.848760000082166E-4 Da