Spectrum UA001203 for Benzanthrone

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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/C17H10O/c18-17-14-8-2-1-7-12(14)13-9-3-5-11-6-4-10-15(17)16(11)13/h1-10H
HUKPVYBUJRAUAG-UHFFFAOYSA-N
C17H10O
230.07316494
O=C1C=2C=CC=CC2C=3C=CC=C4C=CC=C1C43

Mass Spectral Metadata

NameValue
UA001203
2014.06.24
C. Gallampois (Umea), E. Schymanski (Eawag), W. Brack (UFZ)
CC BY
Copyright (C) Eawag, 2014
methanol
Multi-criteria approach for tentative identification of polyaromatic river mutagens
230.0732
LTQ Orbitrap XL Thermo Scientific
APCI-ITFT
MS2
APCI
CID
35 % (nominal)
30000
N/A
Direct infusion experiment
5 uL/min
N/A min
N/A
loess on assigned fragments and MS1
Peaks with additional N2/O included
RMassBank 1.5.2.3
positive
1.0188750930535002
0.633062689266815
231.0804
[M+H]+
3.1804514792295713 ppm
-7.349400000009609E-4 Da