Spectrum LU005354 for Trinexapac-ethyl

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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
C13H16O5
252.09977361199998
O=C1C(C(=O)CC(C(=O)OCC)C1)=C(O)C2CC2
InChI=1S/C13H16O5/c1-2-18-13(17)8-5-9(14)11(10(15)6-8)12(16)7-3-4-7/h7-8,16H,2-6H2,1H3/b12-11-
RVKCCVTVZORVGD-QXMHVHEDSA-N

Mass Spectral Metadata

NameValue
LU005354
2020.08.19
Kondić, T.;Singh, R.;Elapavalore, A.;Schymanski, E.
CC0
Copyright © 2019 by Environmental Cheminformatics, LCSB, University of Luxembourg, Luxembourg
252.0998
Q Exactive Orbitrap (Thermo Scientific)
LC-ESI-QFT
MS2
ESI
HCD
60
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
17.175 min
0.1% formic acid
methanol
396134.7714844
loess on assigned fragments and MS1
Peaks with additional N2/O included
RMassBank 2.99.2
negative
2.8347147128312633
0.9170740148688152
251.0925
[M-H]-
0.009510439431057855 ppm
2.3880000128428946E-6 Da