Spectrum EMBL-MCF_spec340061 for Hyodeoxycholic 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
392.29265976
9963687
InChI=1S/C24H40O4/c1-14(4-7-22(27)28)17-5-6-18-16-13-21(26)20-12-15(25)8-10-24(20,3)19(16)9-11-23(17,18)2/h14-21,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15-,16+,17-,18+,19+,20?,21+,23-,24-/m1/s1
DGABKXLVXPYZII-CDONHWFASA-N
C24H40O4
392.29265976
O=C(O)CCC(C)C1CCC2C3CC(O)C4CC(O)CCC4(C)C3CCC12C

Mass Spectral Metadata

NameValue
Lipid_82_83_pos_160402033335.mzML
83: Hyodeoxycholic acid
9.512305
spec340061
2559
20.0 eV
Kinetex C18 (100x 2.1mm; 2.6uM)
LIP_AI
10mM Ammonium formate+0.1 % formic acid in Isopropanol:ACN (90:10)(A), 10mM Ammonium formate+0.1 % formic acid in Water:ACN (60:40) (B)
20.0
Thermo Q-Exactive Plus
LC-ESI-QFT
MS2
Prasad Phapale
positive
2.474321660196094
0.6119936395269445
393.3
1.6012204423624739 ppm
-6.297599999811609E-4 Da