Spectrum EQ282007 for 1-Benzylpiperazine

Rating: (*)(*)(*)(*)(*)

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
2015.08.25
EQ282007
Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag and Thomaidis N, University of Athens
CC BY
Copyright (C) 2015 Eawag, Duebendorf, Switzerland
176.13135
Q Exactive Plus Orbitrap Thermo Scientific
LC-ESI-QFT
MS2
ESI
HCD
120 (nominal)
35000
XBridge C18 3.5um, 2.1x50mm, Waters
90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min
200 ul/min
1.2 min
water with 0.1% formic acid
methanol with 0.1% formic acid
loess on assigned fragments and MS1
Peaks with additional N2/O included
RMassBank 1.9.6
positive
0.7242155361358025
0.31452281105238405
177.1386
[M+H]+
4.0562136089578065 ppm
-7.185119999917333E-4 Da