Spectrum FiehnHILIC002956 for Quinolone

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  • Originally submitted to the Fiehn Lab HILIC Library

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
LISFMEBWQUVKPJ-UHFFFAOYSA-N
C9H7NO
145.052763844
OC=1N=C2C=CC=CC2=CC1
InChI=1S/C9H7NO/c11-9-6-5-7-3-1-2-4-8(7)10-9/h1-6H,(H,10,11)

Mass Spectral Metadata

NameValue
157
M + 0
15 eV
negative
1.759783
35 eV
LC-ESI-QTOF
SCIEX TripleTOF 6600
Michael Sa and Megan Showalter
MS2
Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)
0.8913789923592199
0.2735888829434503
144.0461
[M-H]-
4.249722831706777 ppm
6.121559999883175E-4 Da