Spectrum RP019501 for Dimethylphthalate

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/C10H10O4/c1-13-9(11)7-5-3-4-6-8(7)10(12)14-2/h3-6H,1-2H3
NIQCNGHVCWTJSM-UHFFFAOYSA-N
C10H10O4
194.0579088
O=C(OC)C=1C=CC=CC1C(=O)OC

Mass Spectral Metadata

NameValue
RP019501
2017.10.25
BGC, Helmholtz Zentrum Muenchen
CC BY
Copyright (C) 2017
194.05791
maXis plus UHR-ToF-MS, Bruker Daltonics
LC-ESI-QTOF
MS2
ESI
CID
10
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
4.112 min
Water with 0.1% formic acid
ACN with 0.1% formic acid
Peaks with additional N2/O included
RMassBank 2.4.0
positive
0.44381480423190145
0.27575764234401545
195.0652
[M+H]+
3.479862117911683 ppm
-6.78800000002866E-4 Da