Spectrum UA001401 for 4H-cyclopenta[def]phenanthrene-4-one

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
InChI=1S/C15H8O/c16-15-11-5-1-3-9-7-8-10-4-2-6-12(15)14(10)13(9)11/h1-8H
IFCBMPOMNSORDG-UHFFFAOYSA-N
C15H8O
204.057514876
O=C1C=2C=CC=C3C=CC4=CC=CC1=C4C32

Mass Spectral Metadata

NameValue
UA001401
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
204.0575
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
0.1341951369508658
0.1221496776752386
205.0648
[M+H]+
3.339802833095766 ppm
-6.848760000082166E-4 Da