Spectrum PR020163 for Gibberellin A44

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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/C20H26O5/c1-11-8-19-9-20(11,24)7-4-12(19)18-6-3-5-17(2,16(23)25-10-18)14(18)13(19)15(21)22/h12-14,24H,1,3-10H2,2H3,(H,21,22)/t12-,13+,14+,17+,18+,19-,20-/m0/s1
KSBJAONOPKRVRR-YTJHIPEWSA-N
C20H26O5
346.178023932
O=C(O)C1C2C3(C(=O)OCC2(CCC3)C4CCC5(O)C(=C)CC14C5)C

Mass Spectral Metadata

NameValue
PR020163
2016.01.19 (Created 2007.08.31, modified 2011.05.06)
Kojima M, Sakakibara H, Plant Science Center, RIKEN.
CC BY-SA
346.17802
UPLC Waters, Quattro Ultima Pt Micromass
LC-ESI-QQ
MS2
10.0 eV
Centroid
565 L/Hr
400 C
LOW-ENERGY CID
ESI
0.2 sec/scan (m/z=50-500)
140 C
3.1 kV
ACQUITY UPLC BEH C18 2.1 by 50 mm (Waters, Milford, MA, USA)
40 C
0.1/99.9 at 0 min, 9.0/91.0 at 2 min, 12.5/87.5 at 7 min, 30/70 at 10 min, 50/50 at 12 min, 50/50 at 13 min, 99.9/0.1 at 15 min
0.25 ml/min
7.71 min
53 V
CH3CN(0.05% HCOOH) / HCOOH(0.05% CH3CN)
346
MassLynx 4.0
negative
0.0
NaN
345
[M-H]-
494.92154202893744 ppm
-0.1707479319999834 Da