Spectrum AU163109 for Flurazepam

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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/C21H23ClFN3O/c1-3-25(4-2)11-12-26-19-10-9-15(22)13-17(19)21(24-14-20(26)27)16-7-5-6-8-18(16)23/h5-10,13H,3-4,11-12,14H2,1-2H3
SAADBVWGJQAEFS-UHFFFAOYSA-N
C21H23ClFN3O
387.151368256
O=C1N(C=2C=CC(Cl)=CC2C(=NC1)C=3C=CC=CC3F)CCN(CC)CC

Mass Spectral Metadata

NameValue
2016.02.26
AU163109
Nikiforos Alygizakis, Nikolaos Thomaidis, University of Athens
CC BY
Copyright (C) 2016 Department of Chemistry, University of Athens
387.1513683
Bruker maXis Impact
LC-ESI-QTOF
MS2
ESI
CID
30 eV
35000
ACQUITY UPLC BEH Amide 1.7 um 2.1x100 mm, Waters
0/100 at 0-2 min, 95/5 at 12 min, 95/5 at 17 min, 0/100 at 17.1, 0/100 at 25 min
200 uL/min
5.829 min
Water with 0.01% formic acid and 1mM ammonium formate
Acetonitrile:Water 95:5 with 0.01 formic acid and 1mM ammonium formate
identity on assigned fragments and MS1
RMassBank 1.99.10
positive
1.8447579295923802
0.605926862858603
388.1586
[M+H]+
1.9019442053679694 ppm
-7.382560000337435E-4 Da