Spectrum AU163102 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
AU163102
2016.02.22
Nikiforos Alygizakis, Reza Aalizadeh, 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
20 eV
35000
Acclaim RSLC C18 2.2um, 2.1x100mm, Thermo
99/1 at 0-1 min, 61/39 at 3 min, 0.1/99.9 at 14-16 min, 99/1 at 16.1-20 min
200 uL/min at 0-3 min, 400 uL/min at 14 min, 480 uL/min at 16-19 min, 200 uL/min at 19.1-20 min
6.878 min
90:10 water:methanol with 0.01% formic acid and 5mM ammonium formate
methanol with 0.01% formic acid and 5mM ammonium formate
identity on assigned fragments and MS1
RMassBank 1.99.10
positive
1.764636987498001
0.6879812197323132
388.1586
[M+H]+
1.9019442053679694 ppm
-7.382560000337435E-4 Da