Spectrum LU130852 for Lithocholic 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
InChI=1S/C24H40O3/c1-15(4-9-22(26)27)19-7-8-20-18-6-5-16-14-17(25)10-12-23(16,2)21(18)11-13-24(19,20)3/h15-21,25H,4-14H2,1-3H3,(H,26,27)/t15-,16-,17-,18+,19-,20+,21+,23+,24-/m1/s1
SMEROWZSTRWXGI-HVATVPOCSA-N
C24H40O3
376.29774513999996
O=C(O)CCC(C)C1CCC2C3CCC4CC(O)CCC4(C)C3CCC12C

Mass Spectral Metadata

NameValue
2020.08.19
LU130852
Kondić, T.;Singh, R.;Elapavalore, A.;Schymanski, E.
CC0
Copyright © 2019 by Environmental Cheminformatics, LCSB, University of Luxembourg, Luxembourg
376.2977
Q Exactive Orbitrap (Thermo Scientific)
LC-ESI-QFT
MS2
ESI
HCD
30
17500
Acquity BEH C18 1.7um, 2.1x150mm (Waters)
90/10 at 0-2 min, 0/100 at 15-20 min, 90/10 at 20.1-30 min
0.20 mL/min
20.561 min
0.1% formic acid
methanol
3320164.50293
loess on assigned fragments and MS1
Peaks with additional N2/O included
RMassBank 2.99.2
negative
0.0
NaN
375.2905
[M-H]-
0.0822296328791871 ppm
3.0860000038046564E-5 Da