Spectrum RP019603 for Diisopropylphthalate

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
InChI=1S/C14H18O4/c1-9(2)17-13(15)11-7-5-6-8-12(11)14(16)18-10(3)4/h5-10H,1-4H3
QWDBCIAVABMJPP-UHFFFAOYSA-N
C14H18O4
250.120509056
O=C(OC(C)C)C=1C=CC=CC1C(=O)OC(C)C

Mass Spectral Metadata

NameValue
RP019603
2017.10.25
BGC, Helmholtz Zentrum Muenchen
CC BY
Copyright (C) 2017
250.12051
maXis plus UHR-ToF-MS, Bruker Daltonics
LC-ESI-QTOF
MS2
ESI
CID
40
BEH C18 1.7um, 2.1x100mm, Waters
95/5 at 0 min, 95/5 at 1.12 min, 0.5/99.5 at 6.41 min, 0.5/99.5 at 10.01 min
400 uL/min
5.435 min
Water with 0.1% formic acid
ACN with 0.1% formic acid
Peaks with additional N2/O included
RMassBank 2.4.0
positive
1.3713726138895872
0.5719068007040942
251.1278
[M+H]+
2.7040255996971494 ppm
-6.790559999956258E-4 Da