Spectrum MT000066 for 7-Hydroxyoctanoic 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
Natural Product; Fatty Acyls; Fatty Acids and Conjugates; Hydroxy fatty acids
InChI=1S/C8H16O3/c1-7(9)5-3-2-4-6-8(10)11/h7,9H,2-6H2,1H3,(H,10,11)
OFCMTSZRXXFMBQ-UHFFFAOYSA-N
C8H16O3
160.109944372
O=C(O)CCCCCC(O)C

Mass Spectral Metadata

NameValue
MT000066
2016.01.19 (Created 2009.08.07, modified 2012.10.30)
Evans A M, Mitchell M, DeHaven C D, Barrett T, Milgram E, Metabolon Inc.
CC BY-NC-ND
Copyright (C) 2003-2009 Metabolon, Inc.
160.10994
LTQ XL, Thermo Finnigan
LC-ESI-IT
MS2
40
ESI
MLIMS VERSION 5
positive
2.4125218267129087
0.5310071087897846
161.0
[M+H]+
732.3874037267162 ppm
-0.11791437200000132 Da