Spectrum LU021954 for (9Z,12R)-12-Hydroxyoctadec-9-enoic acid

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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/C18H34O3/c1-2-3-4-11-14-17(19)15-12-9-7-5-6-8-10-13-16-18(20)21/h9,12,17,19H,2-8,10-11,13-16H2,1H3,(H,20,21)/b12-9-/t17-/m1/s1
WBHHMMIMDMUBKC-QJWNTBNXSA-N
C18H34O3
298.25079494799996
O=C(O)CCCCCCCC=CCC(O)CCCCCC

Mass Spectral Metadata

NameValue
LU021954
2020.08.19
Kondić, T.;Singh, R.;Elapavalore, A.;Schymanski, E.
CC0
Copyright © 2019 by Environmental Cheminformatics, LCSB, University of Luxembourg, Luxembourg
298.2508
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
19.824 min
0.1% formic acid
methanol
22215217.04004
loess on assigned fragments and MS1
Peaks with additional N2/O included
RMassBank 2.99.2
negative
1.1859306618302707
0.43792787199719646
297.2435
[M-H]-
0.0637457168629749 ppm
-1.8947999990359676E-5 Da