Phenylacetic Acid (C8H8O2)
BMRB entry bmse000220
Entry DOI: doi:10.13018/BMSE000220
Data source: Madison Metabolomics Consortium - Qiu Cui, Ian Lewis, Francisca Jofre, Mark E. Anderson, John L. Markley
NMR-STAR file:
bmse000220.strNMR-STAR
interactive viewerStructure file (mol/sdf):
bmse000220.molAll files for
bmse000220Time Domain Data:
bmse000220.zipView the GISSMO record for this entry.
Sample and instrument details are given with the spectrum
Assigned chemical shifts
Set 1
Sample: 100mM in D2O, ref: DSS
Conditions: temperature: 298K, pH: 7.4
Spectrometer: Bruker DMX - 400MHz
| Atom ID | Author Nomenclature | Value | Ambiguity Code |
|---|---|---|---|
| H11 | H1 | 7.367 | 4 |
| H12 | H2 | 7.294 | 4 |
| H13 | H3 | 7.367 | 4 |
| H14 | H4 | 7.294 | 4 |
| H15 | H5 | 7.367 | 4 |
| H16 | H6 | 3.522 | 1 |
| H17 | H7 | 3.522 | 1 |
| C1 | C9 | 129.162 | 1 |
| C2 | C10 | 131.868 | 4 |
| C3 | C11 | 131.374 | 4 |
| C4 | C12 | 131.868 | 4 |
| C5 | C13 | 131.374 | 4 |
| C7 | C14 | 140.013 | 1 |
| C8 | C15 | 183.843 | 1 |
| C6 | C16 | 47.174 | 1 |
NMR experiments
1: 1D 1H
Sample: 100mM in D2O, ref: DSS
Conditions: temperature: 298K, pH: 7.4
Spectrometer: Bruker DMX - 400MHz
2: 2D [1H,1H]-TOCSY
Sample: 100mM in D2O, ref: DSS
Conditions: temperature: 298K, pH: 7.4
Spectrometer: Bruker DMX - 400MHz
![Spectrum for experiment #2: 2D [1H,1H]-TOCSY](/ftp/pub/bmrb/metabolomics/entry_directories/bmse000220/nmr/set01/spectra/HH_TOCSY.png)
3: 1D 13C
Sample: 100mM in D2O, ref: DSS
Conditions: temperature: 298K, pH: 7.4
Spectrometer: Bruker DMX - 400MHz
4: 1D DEPT90
Sample: 100mM in D2O, ref: DSS
Conditions: temperature: 298K, pH: 7.4
Spectrometer: Bruker DMX - 400MHz
5: 1D DEPT135
Sample: 100mM in D2O, ref: DSS
Conditions: temperature: 298K, pH: 7.4
Spectrometer: Bruker DMX - 400MHz
6: 2D [1H,13C]-HSQC
Sample: 100mM in D2O, ref: DSS
Conditions: temperature: 298K, pH: 7.4
Spectrometer: Bruker DMX - 400MHz
![Spectrum for experiment #6: 2D [1H,13C]-HSQC](/ftp/pub/bmrb/metabolomics/entry_directories/bmse000220/nmr/set01/spectra/1H_13C_HSQC.png)