Spectrum PS021001 for Diethanolamine

Rating: (*)★(*)★(*)★(*)☆( )☆

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
105.078
C4H11NO2
105.078978592
OCCNCCO
InChI=1S/C4H11NO2/c6-3-1-5-2-4-7/h5-7H,1-4H2
ZBCBWPMODOFKDW-UHFFFAOYSA-N

Mass Spectral Metadata

NameValue
PS021001
Sawada Y, Matsuda F, and Hirai MY. Plant Science Center, RIKEN
Copyright(C) 2008 Plant Science Center, RIKEN
Sawada et al Widely targeted metabolomics based on large-scale MS/MS data for elucidating metabolite accumulation patterns in plants. Plant Cell Physiol(2009) 50:37-47:doi:10.1093/pcp/pcn183
TQD, Waters
Flow-injection QqQ/MS
ESI
Q
Q
LOW-ENERGY CID
10
Q
CENTROID
[M+H]+
MS2
positive
0.21540786358666641
0.31076785656496997
106.11
[M+H]+
217.2406747714693 ppm
0.023051408000000606 Da