Spectrum UA003503 for 1,8-dinitropyrene

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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/C16H8N2O4/c19-17(20)13-7-3-9-1-2-10-4-8-14(18(21)22)12-6-5-11(13)15(9)16(10)12/h1-8H
BLYXNIHKOMELAP-UHFFFAOYSA-N
C16H8N2O4
292.048406736
O=N(=O)C=1C=CC2=CC=C3C=CC(=C4C=CC1C2=C34)N(=O)=O

Mass Spectral Metadata

NameValue
UA003503
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
292.0484
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
0.5596244015156588
0.24304178951666042
293.0557
[M+H]+
2.3092401888194636 ppm
-6.767360000026201E-4 Da