Spectrum RP013501 for Retinoic acid

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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
InChI=1S/C20H28O2/c1-15(8-6-9-16(2)14-19(21)22)11-12-18-17(3)10-7-13-20(18,4)5/h6,8-9,11-12,14H,7,10,13H2,1-5H3,(H,21,22)/b9-6+,12-11+,15-8+,16-14+
SHGAZHPCJJPHSC-YCNIQYBTSA-N
C20H28O2
300.208930136
O=C(O)C=C(C=CC=C(C=CC1=C(C)CCCC1(C)C)C)C

Mass Spectral Metadata

NameValue
2017.10.22
RP013501
BGC, Helmholtz Zentrum Muenchen
CC BY
Copyright (C) 2017
300.2089
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
6.910 min
Water with 0.1% formic acid
ACN with 0.1% formic acid
Peaks with additional N2/O included
RMassBank 2.4.0
positive
2.5923514365498708
0.5705884299355616
301.2162
[M+H]+
2.3243636961678913 ppm
-7.001359999776469E-4 Da