Spectrum LIT00034 for 8phiC9SPC

Rating: (*)(*)(*)(*)(*)

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/C15H22O5S/c1-12(6-4-2-3-5-7-15(16)17)13-8-10-14(11-9-13)21(18,19)20/h8-12H,2-7H2,1H3,(H,16,17)(H,18,19,20)
ZXGROFOELRCPHY-UHFFFAOYSA-N
C15H22O5S
314.11879480399995
O=C(O)CCCCCCC(C1=CC=C(C=C1)S(=O)(=O)O)C

Mass Spectral Metadata

NameValue
LIT00034
2016.02.03 (Created 2013.04.16)
E. Schymanski; retrieved from P.A. Lara-Martin et al. 2010
CC0
Copyright (C) American Chemical Society 2010
Lara-Martin, P. A.; Gomez-Parra, A.; Sanz, J. L.; Gonzalez-Mazo, E. Anaerobic Degradation Pathway of Linear Alkylbenzene Sulfonates (LAS) in Sulfate-Reducing Marine Sediments. Environmental Science & Technology 2010, 44 (5), 1670–6. DOI:10.1021/es9032887
314.1188
Waters QTof-Micro
LC-ESI-QTOF
MS2
ESI
CID
29 eV
Hand-digitised from figures
negative
1.3337024029700006
0.6853874541008366
313.1115
[M-H]-
0.06005528375177873 ppm
-1.8803999978445063E-5 Da