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 5 Reference Ions Near m/z 485.2803
NovoCell ID m/z Mass Window Metabolite Ranking Anatomy Context
MSI_000053207 Reliable 485.2803 485.2803 ~ 485.2803
MzDiff: 0.2 ppm
N-(5-((4-(1H-Indol-3-yl)pyrimidin-2-yl)amino)-2-((2-(dimethylamino)ethyl)(methyl)amino)-4-methoxyphenyl)acrylamide (BioDeep_00000176336)
Formula: C27H31N7O2 (485.2539)
3.86 (70%) DESI
[NOVOCELL:BACKGROUND] blank
MSI_000057805 Reliable 485.2803 485.2803 ~ 485.2803
MzDiff: 0.2 ppm
N-(5-((4-(1H-Indol-3-yl)pyrimidin-2-yl)amino)-2-((2-(dimethylamino)ethyl)(methyl)amino)-4-methoxyphenyl)acrylamide (BioDeep_00000176336)
Formula: C27H31N7O2 (485.2539)
3.86 (70%) DESI
[NOVOCELL:BACKGROUND] blank
MSI_000052863 Reliable 485.2864 485.2864 ~ 485.2864
MzDiff: 0.1 ppm
Tobramycin (BioDeep_00000002096)
Formula: C18H37N5O9 (467.2591)
3.54 (50%) DESI
[NOVOCELL:BACKGROUND] blank
MSI_000056596 Reliable 485.2828 485.2826 ~ 485.2828
MzDiff: 1.0 ppm
LysoPG(16:0/0:0) (BioDeep_00000169939)
Formula: C22H45O9P (484.2801)
4.22 (100%) DESI
[NOVOCELL:BACKGROUND] blank
MSI_000053421 Unreliable 485.2768 485.2768 ~ 485.2768
MzDiff: none
N-(5-((4-(1H-Indol-3-yl)pyrimidin-2-yl)amino)-2-((2-(dimethylamino)ethyl)(methyl)amino)-4-methoxyphenyl)acrylamide (BioDeep_00000176336)
Formula: C27H31N7O2 (485.2539)
2.53 (100%) DESI
[NOVOCELL:BACKGROUND] blank

Found 26 Sample Hits
Metabolite Species Sample
LysoPG(16:0/0:0)

Formula: C22H45O9P (484.2801)
Adducts: [M+H]+ (Ppm: 4.1)
Mus musculus (Lung)
image2
Resolution: 40μm, 550x256

Description

Supplementary Figure S6. Ion distribution images for (a) [PC36:4+Na]+ (m/z 804.5514) and (b) [PC38:6+Na]+ (m/z 828.5515) obtained from mouse lung tissue collected 6 h after administration of D9- choline and U13C-DPPC–containing CHF5633. Parts-per-million (ppm) mass errors are indicated in parentheses. (c) Magnification of the boxed region in (a) with selected bronchiolar regions outlined in white boxes. (d) The corresponding H&E-stained tissue section with the same selected bronchiolar regions outlined in black boxes. These data demonstrate the co-localisation of the polyunsaturated lipids PC36:4 and PC38:6 with the bronchiolar regions of the lung. All MSI images were visualised using total ion current normalisation and hotspot removal (high quantile = 99%).

N-(5-((4-(1H-Indol-3-yl)pyrimidin-2-yl)amino)-2-((2-(dimethylamino)ethyl)(methyl)amino)-4-methoxyphenyl)acrylamide

Formula: C27H31N7O2 (485.2539)
Adducts: [M-H2O+NH4]+ (Ppm: 0.1)
Homo sapiens (esophagus)
LNTO22_1_4
Resolution: 17μm, 82x80

Description

N-(5-((4-(1H-Indol-3-yl)pyrimidin-2-yl)amino)-2-((2-(dimethylamino)ethyl)(methyl)amino)-4-methoxyphenyl)acrylamide

Formula: C27H31N7O2 (485.2539)
Adducts: [M-H2O+NH4]+ (Ppm: 3.2)
Homo sapiens (esophagus)
TO42T
Resolution: 17μm, 69x81

Description

24,25-Diacetylvulgaroside

Formula: C29H44O8 (520.3036)
Adducts: [M+H-2H2O]+ (Ppm: 19.5)
Homo sapiens (esophagus)
LNTO22_1_9
Resolution: 75μm, 89x74

Description

LysoPG(16:0/0:0)

Formula: C22H45O9P (484.2801)
Adducts: [M+H]+ (Ppm: 0.8)
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.

N-(5-((4-(1H-Indol-3-yl)pyrimidin-2-yl)amino)-2-((2-(dimethylamino)ethyl)(methyl)amino)-4-methoxyphenyl)acrylamide

Formula: C27H31N7O2 (485.2539)
Adducts: [M-H2O+NH4]+ (Ppm: 0.8)
Homo sapiens (colorectal adenocarcinoma)
80TopL, 50TopR, 70BottomL, 60BottomR-profile
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).

N-(5-((4-(1H-Indol-3-yl)pyrimidin-2-yl)amino)-2-((2-(dimethylamino)ethyl)(methyl)amino)-4-methoxyphenyl)acrylamide

Formula: C27H31N7O2 (485.2539)
Adducts: [M-H2O+NH4]+ (Ppm: 1.2)
Homo sapiens (colorectal adenocarcinoma)
520TopL, 490TopR, 510BottomL, 500BottomR-profile
Resolution: 17μm, 147x131

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).

m/z_485.2848

Formula: - (n/a)
Adducts: (Ppm: 0)
Homo sapiens (colorectal adenocarcinoma)
520TopL, 490TopR, 510BottomL, 500BottomR-profile
Resolution: 17μm, 147x131

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).

LysoPG(16:0/0:0)

Formula: C22H45O9P (484.2801)
Adducts: [M+H]+ (Ppm: 16.4)
Homo sapiens (colorectal adenocarcinoma)
439TopL, 409TopR, 429BottomL, 419BottomR-profile
Resolution: 17μm, 157x136

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).

LysoPG(16:0/0:0)

Formula: C22H45O9P (484.2801)
Adducts: [M+H]+ (Ppm: 9.4)
Homo sapiens (esophagus)
LNTO29_16_3
Resolution: 17μm, 108x107

Description

N-(5-((4-(1H-Indol-3-yl)pyrimidin-2-yl)amino)-2-((2-(dimethylamino)ethyl)(methyl)amino)-4-methoxyphenyl)acrylamide

Formula: C27H31N7O2 (485.2539)
Adducts: [M-H2O+NH4]+ (Ppm: 6.4)
Homo sapiens (esophagus)
LNTO26_7_1
Resolution: 17μm, 75x74

Description

LysoPG(16:0/0:0)

Formula: C22H45O9P (484.2801)
Adducts: [M+H]+ (Ppm: 9.9)
Homo sapiens (esophagus)
LNTO26_7_3
Resolution: 75μm, 82x88

Description

N-(5-((4-(1H-Indol-3-yl)pyrimidin-2-yl)amino)-2-((2-(dimethylamino)ethyl)(methyl)amino)-4-methoxyphenyl)acrylamide

Formula: C27H31N7O2 (485.2539)
Adducts: [M-H2O+NH4]+ (Ppm: 1.5)
Homo sapiens (esophagus)
TO40T
Resolution: 17μm, 82x74

Description

N-(5-((4-(1H-Indol-3-yl)pyrimidin-2-yl)amino)-2-((2-(dimethylamino)ethyl)(methyl)amino)-4-methoxyphenyl)acrylamide

Formula: C27H31N7O2 (485.2539)
Adducts: [M-H2O+NH4]+ (Ppm: 3.8)
Homo sapiens (esophagus)
TO31T
Resolution: 75μm, 56x54

Description

LysoPG(16:0/0:0)

Formula: C22H45O9P (484.2801)
Adducts: [M+H]+ (Ppm: 15.6)
Homo sapiens (esophagus)
TO29T
Resolution: 75μm, 56x48

Description

N-(5-((4-(1H-Indol-3-yl)pyrimidin-2-yl)amino)-2-((2-(dimethylamino)ethyl)(methyl)amino)-4-methoxyphenyl)acrylamide

Formula: C27H31N7O2 (485.2539)
Adducts: [M-H2O+NH4]+ (Ppm: 3.8)
Homo sapiens (esophagus)
LNTO30_8M_5
Resolution: 75μm, 56x54

Description

N-(5-((4-(1H-Indol-3-yl)pyrimidin-2-yl)amino)-2-((2-(dimethylamino)ethyl)(methyl)amino)-4-methoxyphenyl)acrylamide

Formula: C27H31N7O2 (485.2539)
Adducts: [M-H2O+NH4]+ (Ppm: 3.8)
Homo sapiens (esophagus)
LNTO30_17_2
Resolution: 75μm, 82x54

Description

N-(5-((4-(1H-Indol-3-yl)pyrimidin-2-yl)amino)-2-((2-(dimethylamino)ethyl)(methyl)amino)-4-methoxyphenyl)acrylamide

Formula: C27H31N7O2 (485.2539)
Adducts: [M-H2O+NH4]+ (Ppm: 6.4)
Homo sapiens (esophagus)
LNTO22_1_5
Resolution: 75μm, 135x94

Description

N-(5-((4-(1H-Indol-3-yl)pyrimidin-2-yl)amino)-2-((2-(dimethylamino)ethyl)(methyl)amino)-4-methoxyphenyl)acrylamide

Formula: C27H31N7O2 (485.2539)
Adducts: [M-H2O+NH4]+ (Ppm: 5.4)
Homo sapiens (esophagus)
LNTO22_1_7
Resolution: 75μm, 69x54

Description

LysoPG(16:0/0:0)

Formula: C22H45O9P (484.2801)
Adducts: [M+H]+ (Ppm: 16.2)
Homo sapiens (esophagus)
LNTO22_1_8
Resolution: 75μm, 69x61

Description

N-(5-((4-(1H-Indol-3-yl)pyrimidin-2-yl)amino)-2-((2-(dimethylamino)ethyl)(methyl)amino)-4-methoxyphenyl)acrylamide

Formula: C27H31N7O2 (485.2539)
Adducts: [M-H2O+NH4]+ (Ppm: 9.7)
Homo sapiens (esophagus)
LNTO26_16_1
Resolution: 75μm, 95x88

Description

N-(5-((4-(1H-Indol-3-yl)pyrimidin-2-yl)amino)-2-((2-(dimethylamino)ethyl)(methyl)amino)-4-methoxyphenyl)acrylamide

Formula: C27H31N7O2 (485.2539)
Adducts: [M-H2O+NH4]+ (Ppm: 3.6)
Homo sapiens (esophagus)
LNTO30_7_2
Resolution: 75μm, 82x68

Description

LysoPG(16:0/0:0)

Formula: C22H45O9P (484.2801)
Adducts: [M+H]+ (Ppm: 17.9)
Homo sapiens (colorectal adenocarcinoma)
240TopL, 210TopR, 230BottomL, 220BottomR-centroid
Resolution: 50μm, 142x141

Description

N-(5-((4-(1H-Indol-3-yl)pyrimidin-2-yl)amino)-2-((2-(dimethylamino)ethyl)(methyl)amino)-4-methoxyphenyl)acrylamide

Formula: C27H31N7O2 (485.2539)
Adducts: [M-H2O+NH4]+ (Ppm: 4)
Homo sapiens (colorectal adenocarcinoma)
200TopL, 170TopR, 190BottomL, 180BottomR-centroid
Resolution: 50μm, 132x126

Description

N-(5-((4-(1H-Indol-3-yl)pyrimidin-2-yl)amino)-2-((2-(dimethylamino)ethyl)(methyl)amino)-4-methoxyphenyl)acrylamide

Formula: C27H31N7O2 (485.2539)
Adducts: [M-H2O+NH4]+ (Ppm: 3.2)
Homo sapiens (colorectal adenocarcinoma)
160TopL,130TopR,150BottomL,140BottomR-centroid
Resolution: 50μm, 142x136

Description

LysoPG(16:0/0:0)

Formula: C22H45O9P (484.2801)
Adducts: [M+H]+ (Ppm: 18.1)
Homo sapiens (colorectal adenocarcinoma)
120TopL, 90TopR, 110BottomL, 100BottomR-centroid
Resolution: 50μm, 132x136

Description