Spectrum FIO01062 for Oleanolic 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
Natural Product; Terpenoids
InChI=1S/C30H48O3/c1-25(2)14-16-30(24(32)33)17-15-28(6)19(20(30)18-25)8-9-22-27(5)12-11-23(31)26(3,4)21(27)10-13-29(22,28)7/h8,20-23,31H,9-18H2,1-7H3,(H,32,33)/t20-,21-,22+,23-,27-,28+,29+,30-/m0/s1
C30H48O3
456.36034539599996
O=C(O)C12CCC(C)(C)CC2C3=CCC4C5(C)CCC(O)C(C)(C)C5CCC4(C)C3(C)CC1
MIJYXULNPSFWEK-GTOFXWBISA-N

Mass Spectral Metadata

NameValue
400ul/min
FIO01062
2020.06.09
Markus Kohlhoff, Natural Product Chemistry Lab (FIOCRUZ Minas, Brazil)
CC BY
(c) Institute Rene Rachou (FIOCRUZ Minas, Brazil)
[Raw Data] CBA90_Oleanolic-acid_neg_40eV.txt
456.36035
maXis, Bruker Daltonics
LC-ESI-QTOF
MS2
4500 V
40 eV
Nitrogen
8 l/min
200 C
CID
ESI
3.0 bar
Shimadzu Shim-Pack XR-ODS III; C18; 2.2um; 80A; 2.0x150mm
40 C
5-100%B in 10min
0.1% formic acid in water
Acetonitrile
centroid
Mass++ 2.7.5
negative
0.8144928695264998
0.5060728737865182
[M-H]-
455.35306939599997
0.0 ppm
0.0 Da