Spectrum LU085104 for Panthenol

Rating: (*)★(*)★(*)★(*)★(*)★

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/C9H19NO4/c1-9(2,6-12)7(13)8(14)10-4-3-5-11/h7,11-13H,3-6H2,1-2H3,(H,10,14)
SNPLKNRPJHDVJA-UHFFFAOYSA-N
C9H19NO4
205.131408088
OC(=NCCCO)C(O)C(C)(C)CO

Mass Spectral Metadata

NameValue
2020.08.19
LU085104
Kondić, T.;Singh, R.;Elapavalore, A.;Schymanski, E.
CC0
Copyright © 2019 by Environmental Cheminformatics, LCSB, University of Luxembourg, Luxembourg
205.1314
Q Exactive Orbitrap (Thermo Scientific)
LC-ESI-QFT
MS2
ESI
HCD
60
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
10.001 min
0.1% formic acid
methanol
30494064.875
loess on assigned fragments and MS1
Peaks with additional N2/O included
RMassBank 2.99.2
positive
0.5254345060763799
0.21912320860585038
206.1387
[M+H]+
3.289474514008278 ppm
-6.780880000007983E-4 Da