Spectrum PR020156 for Gibberellin A20

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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/C19H24O5/c1-10-8-17-9-18(10,23)7-4-11(17)19-6-3-5-16(2,15(22)24-19)13(19)12(17)14(20)21/h11-13,23H,1,3-9H2,2H3,(H,20,21)/t11-,12-,13-,16-,17+,18+,19-/m1/s1
OXFPYCSNYOFUCH-KQBHUUJHSA-N
C19H24O5
332.16237386800003
O=C(O)C1C2C3(C(=O)OC2(CCC3)C4CCC5(O)C(=C)CC14C5)C

Mass Spectral Metadata

NameValue
PR020156
2016.01.19 (Created 2007.08.31, modified 2011.05.06)
Kojima M, Sakakibara H, Plant Science Center, RIKEN.
CC BY-SA
332.16237
UPLC Waters, Quattro Ultima Pt Micromass
LC-ESI-QQ
MS2
20.0 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
7.52 min
53 V
CH3CN(0.05% HCOOH) / HCOOH(0.05% CH3CN)
332
MassLynx 4.0
negative
1.8020997447802962
0.6234837231083393
331
[M-H]-
468.57361933547196 ppm
-0.15509786800004122 Da