Spectrum PR100857 for DL-2-Hydroxyvaleric 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
Hydroxy fatty acids
InChI=1S/C5H10O3/c1-2-3-4(6)5(7)8/h4,6H,2-3H2,1H3,(H,7,8)
JRHWHSJDIILJAT-UHFFFAOYSA-N
C5H10O3
118.06299417999999
O=C(O)C(O)CCC

Mass Spectral Metadata

NameValue
PR100857
Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
CC BY-SA
Acquisition and generation of the data is financially supported in part by CREST/JST.
118.06299
UPLC Q-Tof Premier, Waters
LC-ESI-QTOF
MS2
Ramp 5-60 V
Continuum
600.0 L/Hr
420 C
LOW-ENERGY CID
ESI
1.0 sec/scan (m/z = 50-1000)
120 C
3.0 kV
23.0 V
CH3CN(0.1%HCOOH) / H2O(0.1%HCOOH)
negative
0.7623304520281415
0.6939030810881829
117.05519
[M-H]-
4.512230512711312 ppm
-5.2817999998922E-4 Da