Spectrum MT000076 for Pelargonic 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; Straight chain fatty acids
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
MT000076
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.
158.13068
LTQ XL, Thermo Finnigan
LC-ESI-IT
MS2
40
ESI
MLIMS VERSION 5
negative
0.6257391532477454
0.3492316708767461
157.2
[M-H]-
487.2530788802914 ppm
0.0765961839999818 Da