Spectrum LU019152 for E-Cinnamic acid

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/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+
WBYWAXJHAXSJNI-VOTSOKGWSA-N
C9H8O2
148.052429496
O=C(O)C=CC=1C=CC=CC1

Mass Spectral Metadata

NameValue
LU019152
2020.08.19
Kondić, T.;Singh, R.;Elapavalore, A.;Schymanski, E.
CC0
Copyright © 2019 by Environmental Cheminformatics, LCSB, University of Luxembourg, Luxembourg
148.0524
Q Exactive Orbitrap (Thermo Scientific)
LC-ESI-QFT
MS2
ESI
HCD
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
15.716 min
0.1% formic acid
methanol
1303234.655762
loess on assigned fragments and MS1
Peaks with additional N2/O included
RMassBank 2.99.2
negative
0.0
NaN
147.0452
[M-H]-
0.3162564978823228 ppm
4.650399998240573E-5 Da