Spectrum ETS00005 for STA-4C (TENTATIVE)

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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/C15H20O5S/c1-2-10-3-4-11(5-8-15(16)17)13-7-6-12(9-14(10)13)21(18,19)20/h6-7,9-11H,2-5,8H2,1H3,(H,16,17)(H,18,19,20)
OXVZPANHCLMUFY-UHFFFAOYSA-N
C15H20O5S
312.10314473999995
O=C(O)CCC1C2=CC=C(C=C2C(CC)CC1)S(=O)(=O)O

Mass Spectral Metadata

NameValue
ETS00005
2016.02.03 (Created 2014.06.26)
E. Schymanski, Dept. of Environmental Chemistry, Eawag, Switzerland
CC BY
Copyright (C) 2016 Eawag, Duebendorf, Switzerland
Schymanski, E. L.; Singer, H. P.; Longrée, P.; Loos, M.; Ruff, M.; Stravs, M. A.; Vidal, C. R.; Hollender, J. Strategies to Characterize Polar Organic Contamination in Wastewater: Exploring the Capability of High Resolution Mass Spectrometry. Environmental Science & Technology 2014, 48 (3), 1811–8. DOI:10.1021/es4044374
312.1031
LTQ Orbitrap XL Thermo Scientific
LC-ESI-ITFT
MS2
ESI
HCD
60 NCE
RMassBank & MOLGEN-MS/MS
negative
0.7172657264099065
0.32644170004664497
311.0948
[M-H]-
3.4354158280271854 ppm
-0.0010687399999369518 Da