在BioDeep NovoCell知识数据库中,参考离子总共被划分为4个级别。
  • Confirmed: 这个参考离子已经通过手动审计得到确认和验证。
  • Reliable: 这个参考离子可能在特定的解剖组织环境中高度保守。
  • Unreliable: 这个参考离子具有较高的排名价值,但缺乏可重复性。
  • Unavailable: 由于排名价值低且缺乏可重复性,这个参考离子不应用于注释。

Found 7 Reference Ions Near m/z 844.4533
NovoCell ID m/z Mass Window Metabolite Ranking Anatomy Context
MSI_000046475 Reliable 844.4603 844.4603 ~ 844.4603
MzDiff: none
PS(18:4(6Z,9Z,12Z,15Z)/22:6(5Z,7Z,10Z,13Z,16Z,19Z)-OH(4)) (BioDeep_00000207013)
Formula: C46H70NO11P (843.4686)
4.49 (100%) Mus musculus
[UBERON:0002107] liver
MSI_000064699 Reliable 844.4533 844.4533 ~ 844.4533
MzDiff: none
Not Annotated (%) Homo sapiens
[UBERON:0001264] pancreas
MSI_000009111 Unreliable 844.4501 844.4501 ~ 844.4501
MzDiff: none
5-hydroxy-n-[6,13,16,21-tetrahydroxy-2-(1-hydroxyethyl)-5-[(4-methoxyphenyl)methyl]-4,11-dimethyl-15-(2-methylpropyl)-3,9,22-trioxo-8-(sec-butyl)-10-oxa-1,4,7,14,17-pentaazabicyclo[16.3.1]docosa-6,13,16-trien-12-yl]-3,4-dihydro-2h-pyrrole-2-carboximidic acid (BioDeep_00002271225)
Formula: C41H61N7O12 (843.4378)
3.07 (100%) Mus musculus
[UBERON:0004645] urinary bladder urothelium
MSI_000009107 Unreliable 844.4594 844.4594 ~ 844.4594
MzDiff: none
Tubulysin A (BioDeep_00000010847)
Formula: C43H65N5O10S (843.4452)
3.08 (100%) Mus musculus
[UBERON:0004645] urinary bladder urothelium
MSI_000000762 Unavailable 844.4501 844.4501 ~ 844.4501
MzDiff: none
5-hydroxy-n-[6,13,16,21-tetrahydroxy-2-(1-hydroxyethyl)-5-[(4-methoxyphenyl)methyl]-4,11-dimethyl-15-(2-methylpropyl)-3,9,22-trioxo-8-(sec-butyl)-10-oxa-1,4,7,14,17-pentaazabicyclo[16.3.1]docosa-6,13,16-trien-12-yl]-3,4-dihydro-2h-pyrrole-2-carboximidic acid (BioDeep_00002271225)
Formula: C41H61N7O12 (843.4378)
-0.58 (100%) Mus musculus
[CL:0000066] epithelial cell
MSI_000000757 Unavailable 844.4594 844.4594 ~ 844.4594
MzDiff: none
Tubulysin A (BioDeep_00000010847)
Formula: C43H65N5O10S (843.4452)
-0.58 (100%) Mus musculus
[CL:0000066] epithelial cell
MSI_000026622 Unreliable 844.4613 844.4613 ~ 844.4613
MzDiff: none
PS(18:4(6Z,9Z,12Z,15Z)/22:6(5Z,7Z,10Z,13Z,16Z,19Z)-OH(4)) (BioDeep_00000207013)
Formula: C46H70NO11P (843.4686)
1.79 (100%) Mus musculus
[UBERON:0002048] lung

Found 4 Sample Hits
Metabolite Species Sample
5-hydroxy-n-[6,13,16,21-tetrahydroxy-2-(1-hydroxyethyl)-5-[(4-methoxyphenyl)methyl]-4,11-dimethyl-15-(2-methylpropyl)-3,9,22-trioxo-8-(sec-butyl)-10-oxa-1,4,7,14,17-pentaazabicyclo[16.3.1]docosa-6,13,16-trien-12-yl]-3,4-dihydro-2h-pyrrole-2-carboximidic acid

Formula: C41H61N7O12 (843.4378)
Adducts: [M+H]+ (Ppm: 6)
Mus musculus (Urinary bladder)
HR2MSI_mouse_urinary_bladder - S096
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.

PA(20:4(5Z,8Z,11Z,14Z)/LTE4)

Formula: C46H74NO11PS (879.472)
Adducts: [M+H-2H2O]+ (Ppm: 0.8)
Mus musculus (Lung)
image3
Resolution: 40μm, 146x190

Description

Fig. 4 MALDI-MSI data of mouse lung tissue after administration with D9-choline and U13C-DPPC–containing Poractant alfa surfactant (labels administered 12 h prior to tissue collection). Ion images of (A) m/z 796.6856 ([U13C-DPPC+Na]+), (B) m/z 756.5154 [PC32:0+Na]+), and (C) m/z 765.6079 ([D9-PC32:0+Na]+). D: Overlay image of [U13C-PC32:0+Na]+ (red) and [D9-PC32:0+Na]+ (green). Part-per-million (ppm) mass errors are indicated in parentheses. All images were visualized using total-ion-current normalization and using hotspot removal (high quantile = 99%). DPPC = PC16:0/16:0. MSI, mass spectrometry imaging; PC, phosphatidylcholine; U13C-DPPC, universally 13C-labeled dipalmitoyl PC.

PS(18:4(6Z,9Z,12Z,15Z)/22:6(5Z,7Z,10Z,13Z,16Z,19Z)-OH(4))

Formula: C46H70NO11P (843.4686)
Adducts: [M+H]+ (Ppm: 18.5)
Mus musculus (Liver)
Salmonella_final_pos_recal
Resolution: 17μm, 691x430

Description

A more complete and holistic view on host–microbe interactions is needed to understand the physiological and cellular barriers that affect the efficacy of drug treatments and allow the discovery and development of new therapeutics. Here, we developed a multimodal imaging approach combining histopathology with mass spectrometry imaging (MSI) and same section imaging mass cytometry (IMC) to study the effects of Salmonella Typhimurium infection in the liver of a mouse model using the S. Typhimurium strains SL3261 and SL1344. This approach enables correlation of tissue morphology and specific cell phenotypes with molecular images of tissue metabolism. IMC revealed a marked increase in immune cell markers and localization in immune aggregates in infected tissues. A correlative computational method (network analysis) was deployed to find metabolic features associated with infection and revealed metabolic clusters of acetyl carnitines, as well as phosphatidylcholine and phosphatidylethanolamine plasmalogen species, which could be associated with pro-inflammatory immune cell types. By developing an IMC marker for the detection of Salmonella LPS, we were further able to identify and characterize those cell types which contained S. Typhimurium. [dataset] Nicole Strittmatter. Holistic Characterization of a Salmonella Typhimurium Infection Model Using Integrated Molecular Imaging, metabolights_dataset, V1; 2022. https://www.ebi.ac.uk/metabolights/MTBLS2671.

m/z_844.4533

Formula: - (n/a)
Adducts: (Ppm: )
Homo sapiens (Pancreas)
tma6
Resolution: 17μm, 368x255

Description

Sample information Organism: Homo sapiens (human) Organism part: Pancreas Condition: N/A Sample preparation Sample stabilisation: Paraformaldehyde fixed Tissue modification: None MALDI matrix: CHCA MALDI matrix application: quantification Solvent: none MS analysis Polarity: Positive Ionisation source: MALDI Analyzer: timsTOF fleX Pixel size: 0.1μm × 0.1μm Annotation settings m/z tolerance (ppm): 3 Analysis version: Original MSM Pixel count: 43035 Imzml file size: 94.45 MB Ibd file size: 2.41 GB