Spectrum EMBL-MCF_spec346433 for Decanoic 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
4225619
172.14632988
InChI=1S/C37H64O2/c1-7-8-9-10-11-12-13-17-35(38)39-30-22-24-36(5)29(26-30)18-19-31-33-21-20-32(28(4)16-14-15-27(2)3)37(33,6)25-23-34(31)36/h18,27-28,30-34H,7-17,19-26H2,1-6H3
LJGMGXXCKVFFIS-UHFFFAOYSA-N
C37H64O2
540.490631288
O=C(OC1CC2=CCC3C(CCC4(C)C(CCC34)C(C)CCCC(C)C)C2(C)CC1)CCCCCCCCC

Mass Spectral Metadata

NameValue
Fatty_acid_mix_Elena_neg_amo_act.mzML
135: Decanoic acid
1.7263995
spec346433
900
30.0 eV
Ascentis C18 (10cmx 2.1mm; 2.7uM)
LIP_NI
10mM Ammonium acetate in Isopropanol:ACN (90:10)(A), 10mM Ammonium acetate in Water:ACN (60:40) (B)
30.0
Thermo Q-Exactive Plus
LC-ESI-QFT
MS2
Prasad Phapale
negative
0.21665752131928032
0.08718940059086905
171.137642663463
2152336.0196615406 ppm
-368.345712624537 Da