Spectrum LU061156 for Nordihydroguaiaretic 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/C18H22O4/c1-11(7-13-3-5-15(19)17(21)9-13)12(2)8-14-4-6-16(20)18(22)10-14/h3-6,9-12,19-22H,7-8H2,1-2H3
HCZKYJDFEPMADG-UHFFFAOYSA-N
C18H22O4
302.151809184
OC1=CC=C(C=C1O)CC(C)C(C)CC2=CC=C(O)C(O)=C2

Mass Spectral Metadata

NameValue
LU061156
2020.08.19
Kondić, T.;Singh, R.;Elapavalore, A.;Schymanski, E.
CC0
Copyright © 2019 by Environmental Cheminformatics, LCSB, University of Luxembourg, Luxembourg
302.1518
Q Exactive Orbitrap (Thermo Scientific)
LC-ESI-QFT
MS2
ESI
HCD
90
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
17.121 min
0.1% formic acid
methanol
2858008.723633
loess on assigned fragments and MS1
Peaks with additional N2/O included
RMassBank 2.99.2
negative
2.2380265345450803
0.8480401351763573
301.1445
[M-H]-
0.11019294729663788 ppm
-3.3184000017172366E-5 Da