Spectrum LIT00033 for CA6PE2

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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/C18H28O5/c1-21-18(20)7-5-3-2-4-6-16-8-10-17(11-9-16)23-15-14-22-13-12-19/h8-11,19H,2-7,12-15H2,1H3
RRPVDZMCSBPRCV-UHFFFAOYSA-N
C18H28O5
324.193673996
O=C(OC)CCCCCCC1=CC=C(OCCOCCO)C=C1

Mass Spectral Metadata

NameValue
LIT00033
2016.02.03 (Created 2013.04.16)
E. Schymanski; retrieved from A. Di Corcia et al. 1998
CC0
Copyright (C) American Chemical Society 1998
Corcia, A. D.; Costantino, A.; Crescenzi, C.; Marinoni, E.; Samperi, R. Characterization of Recalcitrant Intermediates from Biotransformation of the Branched Alkyl Side Chain of Nonylphenol Ethoxylate Surfactants. Environmental Science & Technology 1998, 32 (16), 2401–9. DOI:10.1021/es9801285
324.1937
Fisons VG Platform
LC-ESI-Q
MS2
ESI
CID
40 V
Hand-digitised from figures
positive
2.3826297588806753
0.8593520343529042
325.201
[M+H]+
1.9803014134370134 ppm
-6.439959999511302E-4 Da