Metabolite Dopamine 3-O-sulfate

Name

Dopamine 3-O-sulfate

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

Not Available

CAS number

Not Available

Weight

Average: 233.242
Monoisotopic: 233.035793157

Chemical Formula

C₈H₁₁NO₅S

InChI Key

NZKRYJGNYPYXJZ-UHFFFAOYSA-N

InChI

InChI=1S/C8H11NO5S/c9-4-3-6-1-2-7(10)8(5-6)14-15(11,12)13/h1-2,5,10H,3-4,9H2,(H,11,12,13)

IUPAC Name

[5-(2-aminoethyl)-2-hydroxyphenyl]oxidanesulfonic acid

SMILES

NCCC1=CC(OS(O)(=O)=O)=C(O)C=C1

Reactions

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted GC-MS Spectrum - GC-MS	Predicted GC-MS	splash10-001i-9650000000-2db72db7d63697e55bd1
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-000i-0920000000-c2e3513567bfe39e6b08
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-001i-0090000000-5c99b586afb41e8acb80
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-001i-5190000000-9900cb7f4c6452a960f3
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-00dr-0900000000-490887a28cad868d6605
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-014i-3900000000-b979694ca656f9ad3ef3
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0002-9200000000-a261ee8b4c93740e3191

Chromatographic Properties

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	154.927536	predicted	DarkChem Lite v0.1.0
[M-H]-	154.757436	predicted	DarkChem Lite v0.1.0
[M-H]-	154.927536	predicted	DarkChem Lite v0.1.0
[M-H]-	154.757436	predicted	DarkChem Lite v0.1.0
[M-H]-	152.13113	predicted	DeepCCS 1.0 (2019)
[M-H]-	152.13113	predicted	DeepCCS 1.0 (2019)
[M+H]+	155.152236	predicted	DarkChem Lite v0.1.0
[M+H]+	155.051136	predicted	DarkChem Lite v0.1.0
[M+H]+	155.152236	predicted	DarkChem Lite v0.1.0
[M+H]+	155.051136	predicted	DarkChem Lite v0.1.0
[M+H]+	154.48914	predicted	DeepCCS 1.0 (2019)
[M+H]+	154.48914	predicted	DeepCCS 1.0 (2019)
[M+Na]+	154.906636	predicted	DarkChem Lite v0.1.0
[M+Na]+	155.138536	predicted	DarkChem Lite v0.1.0
[M+Na]+	154.906636	predicted	DarkChem Lite v0.1.0
[M+Na]+	155.138536	predicted	DarkChem Lite v0.1.0
[M+Na]+	160.58229	predicted	DeepCCS 1.0 (2019)
[M+Na]+	160.58229	predicted	DeepCCS 1.0 (2019)

External Links

Predicted Properties