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 16 Reference Ions Near m/z 420.0174
NovoCell ID m/z Mass Window Metabolite Ranking Anatomy Context
MSI_000053929 Reliable 420.0241 420.024 ~ 420.0241
MzDiff: 0.3 ppm
n-(3-{[2-(2,4-dibromo-5-methoxyphenyl)ethyl](methyl)amino}propyl)ethanimidic acid (BioDeep_00002153245)
Formula: C15H22Br2N2O2 (420.0048)
3.84 (50%) MALDI - CHCA
[NOVOCELL:BACKGROUND] blank
MSI_000010914 Unreliable 420.0194 420.0194 ~ 420.0194
MzDiff: none
Picosulfuric acid (BioDeep_00000182421)
Formula: C18H15NO8S2 (437.0239)
2.94 (100%) Mus musculus
[UBERON:0012378] muscle layer of urinary bladder
MSI_000011112 Unreliable 420.0114 420.0114 ~ 420.0114
MzDiff: none
Benzofluorfen (BioDeep_00000012397)
Formula: C16H9ClF3NO7 (419.002)
2.05 (100%) Mus musculus
[UBERON:0012378] muscle layer of urinary bladder
MSI_000054323 Unreliable 420.0174 420.0174 ~ 420.0174
MzDiff: none
vismodegib(GDC-0449) (BioDeep_00000398820)
Formula: C19H14Cl2N2O3S (420.0102)
2.71 (100%) MALDI - CHCA
[NOVOCELL:BACKGROUND] blank
MSI_000009573 Unavailable 420.0114 420.0114 ~ 420.0114
MzDiff: none
Benzofluorfen (BioDeep_00000012397)
Formula: C16H9ClF3NO7 (419.002)
-0.94 (100%) Mus musculus
[UBERON:0004645] urinary bladder urothelium
MSI_000009630 Unavailable 420.0194 420.0194 ~ 420.0194
MzDiff: none
Picosulfuric acid (BioDeep_00000182421)
Formula: C18H15NO8S2 (437.0239)
-1.17 (100%) Mus musculus
[UBERON:0004645] urinary bladder urothelium
MSI_000032518 Unreliable 420.0233 420.023 ~ 420.0236
MzDiff: 2.3 ppm
2-bromo-5-[(3-bromo-2,2-dimethyl-6-methylidenecyclohexyl)methyl]benzene-1,4-diol (BioDeep_00002142906)
Formula: C16H20Br2O2 (401.983)
2.5 (100%) Posidonia oceanica
[PO:0005020] vascular bundle
MSI_000013288 Unavailable 420.0237 420.0237 ~ 420.0237
MzDiff: none
Picosulfuric acid (BioDeep_00000182421)
Formula: C18H15NO8S2 (437.0239)
-0.93 (100%) Plant
[PO:0005020] vascular bundle
MSI_000013469 Unreliable 420.0237 420.0237 ~ 420.0237
MzDiff: none
Picosulfuric acid (BioDeep_00000182421)
Formula: C18H15NO8S2 (437.0239)
1.07 (100%) Plant
[PO:0005417] phloem
MSI_000018859 Unreliable 420.0237 420.0237 ~ 420.0237
MzDiff: none
Picosulfuric acid (BioDeep_00000182421)
Formula: C18H15NO8S2 (437.0239)
1.07 (100%) Plant
[PO:0020124] root stele
MSI_000019759 Unavailable 420.0237 420.0237 ~ 420.0237
MzDiff: none
Picosulfuric acid (BioDeep_00000182421)
Formula: C18H15NO8S2 (437.0239)
-0.36 (100%) Plant
[PO:0025197] stele
MSI_000033655 Unreliable 420.023 420.023 ~ 420.023
MzDiff: none
2-bromo-5-[(3-bromo-2,2-dimethyl-6-methylidenecyclohexyl)methyl]benzene-1,4-diol (BioDeep_00002142906)
Formula: C16H20Br2O2 (401.983)
1.15 (100%) Posidonia oceanica
[PO:0005352] xylem
MSI_000037933 Unavailable 420.0241 420.0241 ~ 420.0241
MzDiff: none
n-(3-{[2-(2,4-dibromo-5-methoxyphenyl)ethyl](methyl)amino}propyl)ethanimidic acid (BioDeep_00002153245)
Formula: C15H22Br2N2O2 (420.0048)
-0.11 (100%) Posidonia oceanica
[UBERON:0000329] hair root
MSI_000040330 Unavailable 420.0174 420.0174 ~ 420.0174
MzDiff: none
vismodegib(GDC-0449) (BioDeep_00000398820)
Formula: C19H14Cl2N2O3S (420.0102)
-0.16 (100%) Posidonia oceanica
[PO:0005417] phloem
MSI_000040436 Unavailable 420.024 420.024 ~ 420.024
MzDiff: none
2-bromo-5-[(3-bromo-2,2-dimethyl-6-methylidenecyclohexyl)methyl]benzene-1,4-diol (BioDeep_00002142906)
Formula: C16H20Br2O2 (401.983)
-0.2 (100%) Posidonia oceanica
[PO:0005417] phloem
MSI_000050155 Unreliable 420.0241 420.0241 ~ 420.0241
MzDiff: none
Picosulfuric acid (BioDeep_00000182421)
Formula: C18H15NO8S2 (437.0239)
0.73 (100%) Mytilus edulis
[UBERON:0009120] gill filament

Found 5 Sample Hits
Metabolite Species Sample
Picosulfuric acid

Formula: C18H15NO8S2 (437.0239)
Adducts: [M+H-H2O]+ (Ppm: 2.9)
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.

2-bromo-5-[(3-bromo-2,2-dimethyl-6-methylidenecyclohexyl)methyl]benzene-1,4-diol

Formula: C16H20Br2O2 (401.983)
Adducts: [M+NH4]+ (Ppm: 16.1)
Posidonia oceanica (root)
20190613_MS1_A19r-18
Resolution: 17μm, 246x264

Description

vismodegib(GDC-0449)

Formula: C19H14Cl2N2O3S (420.0102)
Adducts: [M]+ (Ppm: 18.4)
Posidonia oceanica (root)
MS1_20180404_PO_1200
Resolution: 17μm, 193x208

Description

Vismodegib

Formula: C19H14Cl2N2O3S (420.0102)
Adducts: [M]+ (Ppm: 12.7)
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.

Picosulfuric acid

Formula: C18H15NO8S2 (437.0239)
Adducts: [M+H-H2O]+ (Ppm: 9.2)
Mytilus edulis (mantle)
20190201_MS38_Crassostrea_Mantle_350-1500_DHB_pos_A28_10um_270x210
Resolution: 10μm, 270x210

Description