Spectrum EA282005 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
LTQ Orbitrap XL Thermo Scientific
EA282005
2014.01.14
Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
CC BY
Copyright (C) 2012 Eawag, Duebendorf, Switzerland
176.1313
LC-ESI-ITFT
MS2
ESI
HCD
60 % (nominal)
7500
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
Spline
loess on assigned fragments and MS1
Peaks with additional N2/O included
RMassBank 1.3.1
positive
0.7824841019005504
0.4861847082483151
177.1386
[M+H]+
4.0562136089578065 ppm
-7.185119999917333E-4 Da