Spectrum LU087152 for Phenylparaben

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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/C13H10O3/c14-11-8-6-10(7-9-11)13(15)16-12-4-2-1-3-5-12/h1-9,14H
GJLNWLVPAHNBQN-UHFFFAOYSA-N
C13H10O3
214.06299417999998
O=C(OC=1C=CC=CC1)C2=CC=C(O)C=C2

Mass Spectral Metadata

NameValue
HCD
LU087152
2020.08.19
Kondić, T.;Singh, R.;Elapavalore, A.;Schymanski, E.
CC0
Copyright © 2019 by Environmental Cheminformatics, LCSB, University of Luxembourg, Luxembourg
214.063
Q Exactive Orbitrap (Thermo Scientific)
LC-ESI-QFT
MS2
ESI
30
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
17.076 min
0.1% formic acid
methanol
131438237.2461
loess on assigned fragments and MS1
Peaks with additional N2/O included
RMassBank 2.99.2
negative
1.1444033253249035
0.5503416674076925
213.0557
[M-H]-
0.08532979865668222 ppm
-1.817999998365849E-5 Da