Triclosan glucuronide

(2S,3S,4S,5R,6S)-6-[5-chloro-2-(2,4-dichlorophenoxy)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

Formula: C18H15Cl3O8 (463.9832)
Chinese Name:
BioDeep ID: BioDeep_00000054538 ( View LC/MS Profile)
SMILES: O[C@@H]1[C@@H](O)[C@H](OC2=CC(Cl)=CC=C2OC2=C(Cl)C=C(Cl)C=C2)O[C@@H]([C@H]1O)C(O)=O

Found 3 Sample Hits

m/z Adducts Species Organ Scanning Sample

m/z	Adducts	Species	Organ	Scanning	Sample
464.0094	[M-H2O+NH4]+ `PPM:6.2`	Mus musculus	Urinary bladder	MALDI (CHCA)	HR2MSI_mouse_urinary_bladder - S096 - PXD001283 Resolution: 10μm, 260x134 Description Mass spectrometry imaging of phospholipids in mouse urinary bladder (imzML dataset) The spatial distribution of phospholipids in a tissue section of mouse urinary bladder was analyzed by MALDI MS imaging at 10 micrometer pixel size with high mass resolution (using an LTQ Orbitrap mass spectrometer). R, ö, mpp A, Guenther S, Schober Y, Schulz O, Takats Z, Kummer W, Spengler B, Histology by mass spectrometry: label-free tissue characterization obtained from high-accuracy bioanalytical imaging. Angew Chem Int Ed Engl, 49(22):3834-8(2010) Fig. S2: Single ion images of compounds shown in Fig. 1A-B : (upper left to lower right) m/z = 743.5482 (unknown), m/z = 741.5307 (SM (16:0), [M+K]+), m/z = 798.5410 (PC (34:1), [M+K]+), m/z = 616.1767 (heme b, M+), m/z = 772.5253 (PC (32:0), [M+K]+). Stability of determined mass values was in the range of +/- 1 ppm over 22 hours of measurement (Fig. S4), with a standard deviation of 0.56 ppm. Accuracy data were obtained during tissue scanning experiments by monitoring the mass signal at nominal mass 798. The internal lock mass function of the Orbitrap instrument was used for automatic calibration during imaging measurements, using the known matrix-related ion signals at m/z = 137.0233, m/z = 444.0925 and m/z = 716.1246.
463.9828	[M]+ `PPM:0.2`	Homo sapiens	colorectal adenocarcinoma	DESI ()	80TopL, 50TopR, 70BottomL, 60BottomR-profile - MTBLS415 Resolution: 17μm, 137x136 Description The human colorectal adenocarcinoma sample was excised during a surgical operation performed at the Imperial College Healthcare NHS Trust. The sample and procedures were carried out in accordance with ethical approval (14/EE/0024).
463.9777	[M]+ `PPM:10.8`	Homo sapiens	colorectal adenocarcinoma	DESI ()	120TopL, 90TopR, 110BottomL, 100BottomR-centroid - MTBLS176 Resolution: 50μm, 132x136 Description

464.0094

[M-H2O+NH4]+
PPM:6.2

Mus musculus

Urinary bladder

MALDI (CHCA)

HR2MSI_mouse_urinary_bladder - S096 - PXD001283

Resolution: 10μm, 260x134

Description

Mass spectrometry imaging of phospholipids in mouse urinary bladder (imzML dataset)
The spatial distribution of phospholipids in a tissue section of mouse urinary bladder was analyzed by MALDI MS imaging at 10 micrometer pixel size with high mass resolution (using an LTQ Orbitrap mass spectrometer).

R, ö, mpp A, Guenther S, Schober Y, Schulz O, Takats Z, Kummer W, Spengler B, Histology by mass spectrometry: label-free tissue characterization obtained from high-accuracy bioanalytical imaging. Angew Chem Int Ed Engl, 49(22):3834-8(2010)

Fig. S2: Single ion images of compounds shown in Fig. 1A-B : (upper left to lower right) m/z = 743.5482 (unknown), m/z = 741.5307 (SM (16:0), [M+K]+), m/z = 798.5410 (PC (34:1), [M+K]+), m/z = 616.1767 (heme b, M+), m/z = 772.5253 (PC (32:0), [M+K]+).

Stability of determined mass values was in the range of +/- 1 ppm over 22 hours of measurement (Fig. S4), with a standard deviation of 0.56 ppm. Accuracy data were obtained during tissue scanning experiments by monitoring the mass signal at nominal mass 798. The internal lock mass function of the Orbitrap instrument was used for automatic calibration during imaging measurements, using the known matrix-related ion signals at m/z = 137.0233, m/z = 444.0925 and m/z = 716.1246.

463.9828

[M]+
PPM:0.2

Homo sapiens

colorectal adenocarcinoma

DESI ()

80TopL, 50TopR, 70BottomL, 60BottomR-profile - MTBLS415

Resolution: 17μm, 137x136

Description

The human colorectal adenocarcinoma sample was excised during a surgical operation performed at the Imperial College Healthcare NHS Trust. The sample and procedures were carried out in accordance with ethical approval (14/EE/0024).

463.9777

[M]+
PPM:10.8

Homo sapiens

colorectal adenocarcinoma

DESI ()

120TopL, 90TopR, 110BottomL, 100BottomR-centroid - MTBLS176

Resolution: 50μm, 132x136

Description

Triclosan glucuronide is a metabolite of the bacteriostat, Triclosan. Triclosan is metabolized to the glucuronide, and to the sulfate. Triclosan is an antibacterial and antifungal agent. It is a polychloro phenoxy phenol. It is present in soaps, shampoos, deodorants, toothpastes, mouth washes, and cleaning supplies. Triclosan has been shown to be effective in reducing and controlling bacterial contamination on the hands and on treated products. (Wikipedia)