Spectrum UA000502 for IQ

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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/C11H10N4/c1-15-9-5-4-8-7(3-2-6-13-8)10(9)14-11(15)12/h2-6H,1H3,(H2,12,14)
ARZWATDYIYAUTA-UHFFFAOYSA-N
C11H10N4
198.09054632
N=C1NC=2C3=CC=CN=C3C=CC2N1C

Mass Spectral Metadata

NameValue
UA000502
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
198.0905
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
negative
0.5300863537029602
0.7647529537301737
197.0833
[M-H]-
0.1505962200321752 ppm
2.96800000114672E-5 Da