Spectrum UA000701 for HARMAN

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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/C12H10N2/c1-8-12-10(6-7-13-8)9-4-2-3-5-11(9)14-12/h2-7,14H,1H3
PSFDQSOCUJVVGF-UHFFFAOYSA-N
C12H10N2
182.08439832
N=1C=CC=2C=3C=CC=CC3NC2C1C

Mass Spectral Metadata

NameValue
UA000701
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
182.0844
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
0.0899060380378252
0.05017751522003089
183.0917
[M+H]+
3.650192772192285 ppm
-6.683199999883982E-4 Da