Spectrum AU157006 for Alprazolam

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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/C17H13ClN4/c1-11-20-21-16-10-19-17(12-5-3-2-4-6-12)14-9-13(18)7-8-15(14)22(11)16/h2-9H,10H2,1H3
VREFGVBLTWBCJP-UHFFFAOYSA-N
C17H13ClN4
308.082874096
ClC=1C=CC2=C(C1)C(=NCC3=NN=C(N32)C)C=4C=CC=CC4

Mass Spectral Metadata

NameValue
AU157006
2016.02.29
Nikiforos Alygizakis, Nikolaos Thomaidis, University of Athens
CC BY
Copyright (C) 2016 Department of Chemistry, University of Athens
308.0828741
Bruker maXis Impact
LC-ESI-QTOF
MS2
ESI
CID
RAMP 21.8-32.7 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
8.396 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
2.2119549593424153
0.6272628518557906
309.0902
[M+H]+
2.0838447806836276 ppm
-6.440960000304585E-4 Da