Spectrum AU121403 for THE

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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/C21H32O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h12-15,18,22-23,26H,3-11H2,1-2H3
SYGWGHVTLUBCEM-UHFFFAOYSA-N
C21H32O5
364.224974124
O=C1CC2(C)C(CCC2(O)C(=O)CO)C3CCC4CC(O)CCC4(C)C13

Mass Spectral Metadata

NameValue
AU121403
2016.02.21
Nikiforos Alygizakis, Reza Aalizadeh, Nikolaos Thomaidis, University of Athens
CC BY
Copyright (C) 2016 Department of Chemistry, University of Athens
364.2249741
Bruker maXis Impact
LC-ESI-QTOF
MS2
ESI
CID
30 eV
35000
Acclaim RSLC C18 2.2um, 2.1x100mm, Thermo
99/1 at 0-1 min, 61/39 at 3 min, 0.1/99.9 at 14-16 min, 99/1 at 16.1-20 min
200 uL/min at 0-3 min, 400 uL/min at 14 min, 480 uL/min at 16-19 min, 200 uL/min at 19.1-20 min
9.058 min
90:10 water:methanol with 0.01% formic acid and 5mM ammonium formate
methanol with 0.01% formic acid and 5mM ammonium formate
identity on assigned fragments and MS1
RMassBank 1.99.10
positive
1.5707944921969361
0.975989493015782
365.2323
[M+H]+
1.7636008644869698 ppm
-6.441240000185644E-4 Da