Spectrum LU057555 for Heptylparaben

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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/C14H20O3/c1-2-3-4-5-6-11-17-14(16)12-7-9-13(15)10-8-12/h7-10,15H,2-6,11H2,1H3
ZTJORNVITHUQJA-UHFFFAOYSA-N
C14H20O3
236.14124449999997
O=C(OCCCCCCC)C1=CC=C(O)C=C1

Mass Spectral Metadata

NameValue
LU057555
2020.08.19
Kondić, T.;Singh, R.;Elapavalore, A.;Schymanski, E.
CC0
Copyright © 2019 by Environmental Cheminformatics, LCSB, University of Luxembourg, Luxembourg
236.1412
Q Exactive Orbitrap (Thermo Scientific)
LC-ESI-QFT
MS2
ESI
HCD
75
17500
Acquity BEH C18 1.7um, 2.1x150mm (Waters)
90/10 at 0-2 min, 0/100 at 15-20 min, 90/10 at 20.1-30 min
0.20 mL/min
19.502 min
0.1% formic acid
methanol
78902615.1543
loess on assigned fragments and MS1
Peaks with additional N2/O included
RMassBank 2.99.2
negative
1.9891192097045904
0.5688874325986952
235.134
[M-H]-
0.1339661639989762 ppm
3.1500000005735274E-5 Da