Name: Cyclohexane-1,2-dicarboxylic mono hydroxyisononyl ester; LC-ESI-QTOF; MS2; CE: 30eV; R=7000; [M-H]-
Published: 2021-08-05
License: https://creativecommons.org/licenses/by/4.0/

Cyclohexane-1,2-dicarboxylic mono hydroxyisononyl ester; LC-ESI-QTOF; MS2; CE: 30eV; R=7000; [M-H]-


Names	Cyclohexane-1,2-dicarboxylic mono hydroxyisononyl ester (1S,2R)-2-(7-hydroxy-4-methyloctoxy)carbonylcyclohexane-1-carboxylic acid
Classes	N/A Environmental Standard
SMILES	CC(O)CCC(C)CCCOC(=O)[C@@H]1CCCC[C@@H]1C(=O)O
InChI	InChI=1S/C17H30O5/c1-12(9-10-13(2)18)6-5-11-22-17(21)15-8-4-3-7-14(15)16(19)20/h12-15,18H,3-11H2,1-2H3,(H,19,20)/t12?,13?,14-,15+/m0/s1
SPLASH	splash10-0a4i-0900000000-c88dee86b15d7e33c436

Formula:

C₁₇H₃₀O₅

Mass:

314.2093

Spectrum

7/7

mz	Intensity	Rel. Int.


77.0411	470.0	12
107.0512	690.0	18
109.0665	37557.7	999
113.0984	688.7	18
125.0610	3322.4	88
153.0566	17587.9	467
157.1214	209.5	5

Peak Annotation

m/z	tentative formula	formula count	mass	error(ppm)


77.0411	C6H5-	1	77.0397	18.87
107.0512	C7H7O-	1	107.0502	9.1
109.0665	C7H9O-	1	109.0659	5.49
113.0984	C7H13O-	1	113.0972	10.99
125.061	C7H9O2-	1	125.0608	1.65
153.0566	C8H9O3-	1	153.0557	5.57
157.1214	C9H17O2-	1	157.1234	-12.69

Acquisition

Parameter	Value


Instrument	Agilent 6560 QTOF
Instrument Type	LC-ESI-QTOF
MS Type	MS2
Ion Mode	NEGATIVE
Ionization	ESI
Fragmentation Mode	CID
Collision Energy	30 eV
Resolution	7000
Mass Range M/z	50-1477

Links

Database	Identifier


PUBCHEM	CID:155898868
INCHIKEY	WPTRTTWYMWWUTQ-PFSRBDOWSA-N

Further Information


Authors	Belova L, Covaci A, University of Antwerp, Belgium; Caballero-Casero N, University of Cordoba, Spain.
Publication	N/A
License	CC BY
Copyright	N/A
Date (created)	2021-08-05 00:00:00 +0000 +0000
Date (modified)	2021-08-05 00:00:00 +0000 +0000