Spectrum AU169406 for 1-Benzylpiperazine

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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/C11H16N2/c1-2-4-11(5-3-1)10-13-8-6-12-7-9-13/h1-5,12H,6-10H2
IQXXEPZFOOTTBA-UHFFFAOYSA-N
C11H16N2
176.131348512
C=1C=CC(=CC1)CN2CCNCC2

Mass Spectral Metadata

NameValue
AU169406
2016.02.29
Nikiforos Alygizakis, Nikolaos Thomaidis, University of Athens
CC BY
Copyright (C) 2016 Department of Chemistry, University of Athens
176.1313485
Bruker maXis Impact
LC-ESI-QTOF
MS2
ESI
CID
RAMP 17.2-25.8 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
4.297 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
1.2076016183357887
0.5807336220475098
177.1386
[M+H]+
4.0562136089578065 ppm
-7.185119999917333E-4 Da