Spectrum PT210050 for DL-2-Hydroxyvaleric acid sodium salt hydrate

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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
118.13
C5H10O3
118.06299417999999
O=C(O)C(O)CCC
InChI=1S/C5H10O3/c1-2-3-4(6)5(7)8/h4,6H,2-3H2,1H3,(H,7,8)
JRHWHSJDIILJAT-UHFFFAOYSA-N

Mass Spectral Metadata

NameValue
[M-H]-
PT210050
Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
Copyright(C) 2009 Plant Science Center, RIKEN
Q-Tof Premier, Waters
LC-Q-TOF/MS
ESI
120 C
Q
Q
LOW-ENERGY CID
Ramp 5-45 V
TOF
Continuum
CH3CN/H2O
3.0 kV
35.0 V
[M-H]-
MS2
negative
0.7623304520281415
0.6939030810881829
117.05519
4.512230512711312 ppm
-5.2817999998922E-4 Da