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 13 Reference Ions Near m/z 836.547
NovoCell ID m/z Mass Window Metabolite Ranking Anatomy Context
MSI_000043087 Reliable 836.5466 836.5461 ~ 836.5469
MzDiff: 3.4 ppm
Roxithromycin (BioDeep_00000001563)
Formula: C41H76N2O15 (836.5245)
11.16 (100%) Homo sapiens
[UBERON:0001043] esophagus
MSI_000046872 Reliable 836.5456 836.5451 ~ 836.5459
MzDiff: 3.2 ppm
Roxithromycin (BioDeep_00000001563)
Formula: C41H76N2O15 (836.5245)
6.89 (83%) Homo sapiens
[UBERON:0001043] esophagus
MSI_000065438 Unreliable 836.5478 836.5478 ~ 836.5478
MzDiff: 0.1 ppm
Roxithromycin (BioDeep_00000001563)
Formula: C41H76N2O15 (836.5245)
3.28 (100%) Homo sapiens
[UBERON:0001155] colon
MSI_000046971 Unreliable 836.5486 836.5486 ~ 836.5486
MzDiff: none
PC(20:5(5Z,8Z,11Z,14Z,17Z)/22:5(4Z,7Z,10Z,13Z,16Z)) (BioDeep_00000029774)
Formula: C50H80NO8P (853.5621)
3.08 (100%) Homo sapiens
[UBERON:0013067] colorectal mucosa
MSI_000046989 Unreliable 836.5565 836.5565 ~ 836.5565
MzDiff: none
PI(16:0/18:1(9Z)) (BioDeep_00000004083)
Formula: C43H81O13P (836.5415)
3.05 (100%) Homo sapiens
[UBERON:0013067] colorectal mucosa
MSI_000047036 Unreliable 836.5403 836.5403 ~ 836.5403
MzDiff: none
Roxithromycin (BioDeep_00000001563)
Formula: C41H76N2O15 (836.5245)
2.95 (100%) Homo sapiens
[UBERON:0013067] colorectal mucosa
MSI_000051848 Unreliable 836.5501 836.5501 ~ 836.5501
MzDiff: none
PA(20:0/6 keto-PGF1alpha) (BioDeep_00000189640)
Formula: C43H79O12P (818.5309)
2.41 (100%) Homo sapiens
[UBERON:0001052] rectum
MSI_000051953 Unreliable 836.5422 836.5422 ~ 836.5422
MzDiff: none
Roxithromycin (BioDeep_00000001563)
Formula: C41H76N2O15 (836.5245)
2.37 (100%) Homo sapiens
[UBERON:0001052] rectum
MSI_000043510 Unreliable 836.5513 836.5513 ~ 836.5513
MzDiff: none
PC(20:5(5Z,8Z,11Z,14Z,17Z)/22:5(4Z,7Z,10Z,13Z,16Z)) (BioDeep_00000029774)
Formula: C50H80NO8P (853.5621)
1.54 (100%) Homo sapiens
[UBERON:0001043] esophagus
MSI_000043678 Unreliable 836.5386 836.5386 ~ 836.5386
MzDiff: none
Roxithromycin (BioDeep_00000001563)
Formula: C41H76N2O15 (836.5245)
1.36 (100%) Homo sapiens
[UBERON:0001043] esophagus
MSI_000065736 Unreliable 836.5467 836.5467 ~ 836.5467
MzDiff: none
Roxithromycin (BioDeep_00000001563)
Formula: C41H76N2O15 (836.5245)
1.51 (100%) Homo sapiens
[UBERON:0001155] colon
MSI_000004577 Unreliable 836.5414 836.5414 ~ 836.5414
MzDiff: none
Roxithromycin (BioDeep_00000001563)
Formula: C41H76N2O15 (836.5245)
0.42 (100%) Homo sapiens
[UBERON:0002107] liver
MSI_000056140 Unavailable 836.5474 836.5474 ~ 836.5474
MzDiff: none
Roxithromycin (BioDeep_00000001563)
Formula: C41H76N2O15 (836.5245)
-0.56 (100%) Homo sapiens
[UBERON:0007779] transudate

Found 37 Sample Hits
Metabolite Species Sample
m/z_836.5453

Formula: - (n/a)
Adducts: (Ppm: 0)
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.

m/z_836.5462

Formula: - (n/a)
Adducts: (Ppm: 0)
Mus musculus (Lung)
image5
Resolution: 40μm, 163x183

Description

Supplementary Figure S8. MALDI-MSI data of mouse lung tissue administered with D9-choline and U 13C-DPPC–containing Poractant alfa surfactant (labels administered 18 h prior to sacrifice). 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-DPPC+Na]+ (red) and [D9-PC32:0+Na]+ (green). Parts per million (ppm) mass errors are indicated in parentheses. All images were visualised using totalion-current normalisation and using hotspot removal (high quantile = 99%). DPPC = PC16:0/16:0.

Roxithromycin

Formula: C41H76N2O15 (836.5245)
Adducts: [M-H2O+NH4]+ (Ppm: 0.7)
Homo sapiens (esophagus)
LNTO22_1_3
Resolution: 75μm, 121x68

Description

Roxithromycin

Formula: C41H76N2O15 (836.5245)
Adducts: [M-H2O+NH4]+ (Ppm: 3.9)
Homo sapiens (esophagus)
LNTO22_1_4
Resolution: 17μm, 82x80

Description

Roxithromycin

Formula: C41H76N2O15 (836.5245)
Adducts: [M-H2O+NH4]+ (Ppm: 0.4)
Homo sapiens (esophagus)
LNTO29_16_2
Resolution: 17μm, 95x101

Description

Roxithromycin

Formula: C41H76N2O15 (836.5245)
Adducts: [M-H2O+NH4]+ (Ppm: 3.2)
Homo sapiens (esophagus)
TO42T
Resolution: 17μm, 69x81

Description

Roxithromycin

Formula: C41H76N2O15 (836.5245)
Adducts: [M-H2O+NH4]+ (Ppm: 0.1)
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.

Roxithromycin

Formula: C41H76N2O15 (836.5245)
Adducts: [M-H2O+NH4]+ (Ppm: 1)
Homo sapiens (esophagus)
LNTO30_8M_1
Resolution: 17μm, 69x54

Description

Roxithromycin

Formula: C41H76N2O15 (836.5245)
Adducts: [M-H2O+NH4]+ (Ppm: 2.3)
Homo sapiens (esophagus)
TO39T
Resolution: 17μm, 69x81

Description

PC(20:5(5Z,8Z,11Z,14Z,17Z)/22:5(4Z,7Z,10Z,13Z,16Z))

Formula: C50H80NO8P (853.5621)
Adducts: [M+H-H2O]+ (Ppm: 12.2)
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).

PC(20:5(5Z,8Z,11Z,14Z,17Z)/22:5(4Z,7Z,10Z,13Z,16Z))

Formula: C50H80NO8P (853.5621)
Adducts: [M+H-H2O]+ (Ppm: 13.1)
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).

Roxithromycin

Formula: C41H76N2O15 (836.5245)
Adducts: [M-H2O+NH4]+ (Ppm: 6.7)
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).

Roxithromycin

Formula: C41H76N2O15 (836.5245)
Adducts: [M-H2O+NH4]+ (Ppm: 2.3)
Homo sapiens (esophagus)
LNTO29_16_3
Resolution: 17μm, 108x107

Description

Roxithromycin

Formula: C41H76N2O15 (836.5245)
Adducts: [M-H2O+NH4]+ (Ppm: 0.7)
Homo sapiens (esophagus)
LNTO26_7_1
Resolution: 17μm, 75x74

Description

Roxithromycin

Formula: C41H76N2O15 (836.5245)
Adducts: [M-H2O+NH4]+ (Ppm: 0.5)
Homo sapiens (esophagus)
LNTO26_7_2
Resolution: 17μm, 135x101

Description

Roxithromycin

Formula: C41H76N2O15 (836.5245)
Adducts: [M-H2O+NH4]+ (Ppm: 1.2)
Homo sapiens (esophagus)
LNTO26_7_3
Resolution: 75μm, 82x88

Description

PC(20:5(5Z,8Z,11Z,14Z,17Z)/22:5(4Z,7Z,10Z,13Z,16Z))

Formula: C50H80NO8P (853.5621)
Adducts: [M+H-H2O]+ (Ppm: 15.7)
Homo sapiens (esophagus)
TO31T
Resolution: 75μm, 56x54

Description

PC(20:5(5Z,8Z,11Z,14Z,17Z)/22:5(4Z,7Z,10Z,13Z,16Z))

Formula: C50H80NO8P (853.5621)
Adducts: [M+H-H2O]+ (Ppm: 11.9)
Homo sapiens (esophagus)
TO29T
Resolution: 75μm, 56x48

Description

PC(20:5(5Z,8Z,11Z,14Z,17Z)/22:5(4Z,7Z,10Z,13Z,16Z))

Formula: C50H80NO8P (853.5621)
Adducts: [M+H-H2O]+ (Ppm: 13.1)
Homo sapiens (esophagus)
TO41T
Resolution: 75μm, 69x43

Description

Roxithromycin

Formula: C41H76N2O15 (836.5245)
Adducts: [M-H2O+NH4]+ (Ppm: 1.4)
Homo sapiens (esophagus)
LNTO30_8M_2
Resolution: 75μm, 108x68

Description

Roxithromycin

Formula: C41H76N2O15 (836.5245)
Adducts: [M-H2O+NH4]+ (Ppm: 1.1)
Homo sapiens (esophagus)
LNTO30_8M_3
Resolution: 75μm, 69x54

Description

Roxithromycin

Formula: C41H76N2O15 (836.5245)
Adducts: [M-H2O+NH4]+ (Ppm: 1.4)
Homo sapiens (esophagus)
LNTO30_8M_4
Resolution: 75μm, 62x48

Description

Roxithromycin

Formula: C41H76N2O15 (836.5245)
Adducts: [M-H2O+NH4]+ (Ppm: 1.4)
Homo sapiens (esophagus)
LNTO30_8M_5
Resolution: 75μm, 56x54

Description

Roxithromycin

Formula: C41H76N2O15 (836.5245)
Adducts: [M-H2O+NH4]+ (Ppm: 1.3)
Homo sapiens (esophagus)
LNTO30_17_2
Resolution: 75μm, 82x54

Description

Roxithromycin

Formula: C41H76N2O15 (836.5245)
Adducts: [M-H2O+NH4]+ (Ppm: 0.5)
Homo sapiens (esophagus)
LNTO22_1_5
Resolution: 75μm, 135x94

Description

Roxithromycin

Formula: C41H76N2O15 (836.5245)
Adducts: [M-H2O+NH4]+ (Ppm: 0.2)
Homo sapiens (esophagus)
LNTO22_1_7
Resolution: 75μm, 69x54

Description

Roxithromycin

Formula: C41H76N2O15 (836.5245)
Adducts: [M-H2O+NH4]+ (Ppm: 0.4)
Homo sapiens (esophagus)
LNTO22_1_8
Resolution: 75μm, 69x61

Description

PC(20:5(5Z,8Z,11Z,14Z,17Z)/22:5(4Z,7Z,10Z,13Z,16Z))

Formula: C50H80NO8P (853.5621)
Adducts: [M+H-H2O]+ (Ppm: 11.8)
Homo sapiens (esophagus)
LNTO22_2_1
Resolution: 75μm, 89x88

Description

Roxithromycin

Formula: C41H76N2O15 (836.5245)
Adducts: [M-H2O+NH4]+ (Ppm: 0.5)
Homo sapiens (esophagus)
LNTO22_2_2
Resolution: 75μm, 135x94

Description

Roxithromycin

Formula: C41H76N2O15 (836.5245)
Adducts: [M-H2O+NH4]+ (Ppm: 1.2)
Homo sapiens (esophagus)
LNTO26_16_1
Resolution: 75μm, 95x88

Description

Roxithromycin

Formula: C41H76N2O15 (836.5245)
Adducts: [M-H2O+NH4]+ (Ppm: 2.3)
Homo sapiens (esophagus)
LNTO29_18_2
Resolution: 75μm, 62x68

Description

Roxithromycin

Formula: C41H76N2O15 (836.5245)
Adducts: [M-H2O+NH4]+ (Ppm: 1.6)
Homo sapiens (esophagus)
LNTO30_7_1
Resolution: 75μm, 69x68

Description

Roxithromycin

Formula: C41H76N2O15 (836.5245)
Adducts: [M-H2O+NH4]+ (Ppm: 2)
Homo sapiens (esophagus)
LNTO30_7_2
Resolution: 75μm, 82x68

Description

Roxithromycin

Formula: C41H76N2O15 (836.5245)
Adducts: [M-H2O+NH4]+ (Ppm: 0.4)
Homo sapiens (colorectal adenocarcinoma)
240TopL, 210TopR, 230BottomL, 220BottomR-centroid
Resolution: 50μm, 142x141

Description

Roxithromycin

Formula: C41H76N2O15 (836.5245)
Adducts: [M-H2O+NH4]+ (Ppm: 0)
Homo sapiens (colorectal adenocarcinoma)
200TopL, 170TopR, 190BottomL, 180BottomR-centroid
Resolution: 50μm, 132x126

Description

Roxithromycin

Formula: C41H76N2O15 (836.5245)
Adducts: [M-H2O+NH4]+ (Ppm: 1.3)
Homo sapiens (colorectal adenocarcinoma)
160TopL,130TopR,150BottomL,140BottomR-centroid
Resolution: 50μm, 142x136

Description

Roxithromycin

Formula: C41H76N2O15 (836.5245)
Adducts: [M-H2O+NH4]+ (Ppm: 0)
Homo sapiens (colorectal adenocarcinoma)
120TopL, 90TopR, 110BottomL, 100BottomR-centroid
Resolution: 50μm, 132x136

Description