Spectrum PR100132 for Diethanolamine

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

Mass Spectral Metadata

NameValue
PR100132
2016.01.19 (Created 2009.09.10, modified 2011.05.06)
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.
105.07898
UPLC Q-Tof Premier, Waters
LC-ESI-QTOF
MS2
Ramp 5-60 V
Continuum
600.0 L/Hr
400 C
LOW-ENERGY CID
ESI
120 C
3.0 kV
23.0 V
CH3CN(0.1%HCOOH)/ H2O(0.1%HCOOH)
positive
0.18892638035277354
0.1719682023417163
106.08677
[M+H]+
1.6834521401441427 ppm
-1.7859199999747943E-4 Da