Spectrum RP023903 for Perlargonic 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/C9H18O2/c1-2-3-4-5-6-7-8-9(10)11/h2-8H2,1H3,(H,10,11)
FBUKVWPVBMHYJY-UHFFFAOYSA-N
C9H18O2
158.130679816
O=C(O)CCCCCCCC

Mass Spectral Metadata

NameValue
RP023903
2017.10.27
BGC, Helmholtz Zentrum Muenchen
CC BY
Copyright (C) 2017
158.1307
maXis plus UHR-ToF-MS, Bruker Daltonics
LC-ESI-QTOF
MS2
ESI
CID
40
BEH C18 1.7um, 2.1x100mm, Waters
95/5 at 0 min, 95/5 at 1.12 min, 0.5/99.5 at 6.41 min, 0.5/99.5 at 10.01 min
400 uL/min
5.185 min
Water with 0.1% formic acid
ACN with 0.1% formic acid
Peaks with additional N2/O included
RMassBank 2.4.0
positive
1.941741850492389
0.8432877709494534
159.138
[M+H]+
4.083349042919621 ppm
-6.498159999921427E-4 Da