Spectrum RP015311 for Suberic 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/C8H14O4/c9-7(10)5-3-1-2-4-6-8(11)12/h1-6H2,(H,9,10)(H,11,12)
TYFQFVWCELRYAO-UHFFFAOYSA-N
C8H14O4
174.089208928
O=C(O)CCCCCCC(=O)O

Mass Spectral Metadata

NameValue
RP015311
2017.11.29
BGC, Helmholtz Zentrum Muenchen
CC BY
Copyright (C) 2017
174.0892
maXis plus UHR-ToF-MS, Bruker Daltonics
LC-ESI-QTOF
MS2
ESI
CID
10
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
3.095 min
Water with 0.1% formic acid
ACN with 0.1% formic acid
Peaks with additional N2/O included
RMassBank 2.4.0
negative
0.3948380106869857
0.24532664953184558
173.0819
[M-H]-
0.19024519620140837 ppm
-3.292800002441254E-5 Da