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 18 Reference Ions Near m/z 789.5548
NovoCell ID m/z Mass Window Metabolite Ranking Anatomy Context
MSI_000058278 Reliable 789.5486 789.5483 ~ 789.549
MzDiff: 2.7 ppm
SM(d18:2(4E,14Z)/22:6(5Z,7Z,10Z,13Z,16Z,19Z)-OH(4)) (BioDeep_00000215589)
Formula: C45H77N2O7P (788.5468)
17.75 (100%) Homo sapiens
[UBERON:0001043] esophagus
MSI_000043872 Reliable 789.5503 789.55 ~ 789.5506
MzDiff: 2.4 ppm
SM(d18:2(4E,14Z)/22:6(5Z,7Z,10Z,13Z,16Z,19Z)-OH(4)) (BioDeep_00000215589)
Formula: C45H77N2O7P (788.5468)
6.13 (100%) Homo sapiens
[UBERON:0001043] esophagus
MSI_000056992 Reliable 789.5484 789.5481 ~ 789.5487
MzDiff: 2.6 ppm
SM(d18:2(4E,14Z)/22:6(5Z,7Z,10Z,13Z,16Z,19Z)-OH(4)) (BioDeep_00000215589)
Formula: C45H77N2O7P (788.5468)
1.41 (100%) Homo sapiens
[UBERON:0007779] transudate
MSI_000043310 Unreliable 789.5505 789.5505 ~ 789.5506
MzDiff: 0.6 ppm
SM(d18:2(4E,14Z)/22:6(5Z,7Z,10Z,13Z,16Z,19Z)-OH(4)) (BioDeep_00000215589)
Formula: C45H77N2O7P (788.5468)
2.62 (100%) Homo sapiens
[UBERON:0001043] esophagus
MSI_000043545 Unreliable 789.5505 789.5505 ~ 789.5506
MzDiff: 0.6 ppm
SM(d18:2(4E,14Z)/22:6(5Z,7Z,10Z,13Z,16Z,19Z)-OH(4)) (BioDeep_00000215589)
Formula: C45H77N2O7P (788.5468)
2.62 (100%) Homo sapiens
[UBERON:0001043] esophagus
MSI_000046982 Unreliable 789.5548 789.5548 ~ 789.5548
MzDiff: none
PA(22:1(13Z)/18:1(12Z)-2OH(9,10)) (BioDeep_00000190704)
Formula: C43H81O10P (788.5567)
3.06 (100%) Homo sapiens
[UBERON:0013067] colorectal mucosa
MSI_000046987 Unreliable 789.5474 789.5474 ~ 789.5474
MzDiff: none
SM(d18:2(4E,14Z)/22:6(5Z,7Z,10Z,13Z,16Z,19Z)-OH(4)) (BioDeep_00000215589)
Formula: C45H77N2O7P (788.5468)
3.05 (100%) Homo sapiens
[UBERON:0013067] colorectal mucosa
MSI_000047072 Unreliable 789.5623 789.5623 ~ 789.5623
MzDiff: none
SM(d17:1/PGF1alpha) (BioDeep_00000215391)
Formula: C42H81N2O9P (788.5679)
2.87 (100%) Homo sapiens
[UBERON:0013067] colorectal mucosa
MSI_000051872 Unreliable 789.5542 789.5542 ~ 789.5542
MzDiff: none
PA(22:1(13Z)/18:1(12Z)-2OH(9,10)) (BioDeep_00000190704)
Formula: C43H81O10P (788.5567)
2.4 (100%) Homo sapiens
[UBERON:0001052] rectum
MSI_000051895 Unreliable 789.5468 789.5468 ~ 789.5468
MzDiff: none
SM(d18:2(4E,14Z)/22:6(5Z,7Z,10Z,13Z,16Z,19Z)-OH(4)) (BioDeep_00000215589)
Formula: C45H77N2O7P (788.5468)
2.39 (100%) Homo sapiens
[UBERON:0001052] rectum
MSI_000052302 Unreliable 789.5617 789.5617 ~ 789.5617
MzDiff: none
SM(d17:1/PGF1alpha) (BioDeep_00000215391)
Formula: C42H81N2O9P (788.5679)
2.21 (100%) Homo sapiens
[UBERON:0001052] rectum
MSI_000056734 Unreliable 789.5463 789.5462 ~ 789.5464
MzDiff: 1.1 ppm
SM(d18:2(4E,14Z)/22:6(5Z,7Z,10Z,13Z,16Z,19Z)-OH(4)) (BioDeep_00000215589)
Formula: C45H77N2O7P (788.5468)
2.93 (100%) Homo sapiens
[UBERON:0001043] esophagus
MSI_000065226 Unreliable 789.5479 789.5479 ~ 789.5479
MzDiff: none
SM(d18:2(4E,14Z)/22:6(5Z,7Z,10Z,13Z,16Z,19Z)-OH(4)) (BioDeep_00000215589)
Formula: C45H77N2O7P (788.5468)
1.7 (100%) Homo sapiens
[UBERON:0001155] colon
MSI_000026449 Unreliable 789.561 789.561 ~ 789.561
MzDiff: none
PA(22:1(13Z)/18:1(12Z)-2OH(9,10)) (BioDeep_00000190704)
Formula: C43H81O10P (788.5567)
1.79 (100%) Mus musculus
[UBERON:0002048] lung
MSI_000026674 Unreliable 789.5647 789.5647 ~ 789.5647
MzDiff: none
PS(18:0/18:1(9Z)) (BioDeep_00000019314)
Formula: C42H80NO10P (789.552)
1.79 (100%) Mus musculus
[UBERON:0002048] lung
MSI_000026737 Unreliable 789.5564 789.5564 ~ 789.5564
MzDiff: none
SM(d18:2(4E,14Z)/22:6(5Z,7Z,10Z,13Z,16Z,19Z)-OH(4)) (BioDeep_00000215589)
Formula: C45H77N2O7P (788.5468)
1.79 (100%) Mus musculus
[UBERON:0002048] lung
MSI_000026787 Unreliable 789.5521 789.5521 ~ 789.5521
MzDiff: none
SM(d16:1/6 keto-PGF1alpha) (BioDeep_00000215262)
Formula: C41H77N2O10P (788.5316)
1.79 (100%) Mus musculus
[UBERON:0002048] lung
MSI_000055982 Unavailable 789.5506 789.5506 ~ 789.5506
MzDiff: none
SM(d18:2(4E,14Z)/22:6(5Z,7Z,10Z,13Z,16Z,19Z)-OH(4)) (BioDeep_00000215589)
Formula: C45H77N2O7P (788.5468)
-0.46 (100%) Homo sapiens
[UBERON:0007779] transudate

Found 14 Sample Hits
Metabolite Species Sample
SM(d18:2(4E,14Z)/22:6(5Z,7Z,10Z,13Z,16Z,19Z)-OH(4))

Formula: C45H77N2O7P (788.5468)
Adducts: [M+H]+ (Ppm: 2)
Marker Pen (NA)
3ul_0.8Mpa_RAW_20241016-PAPER PNMK
Resolution: 30μm, 315x42

Description

By writing the four English letters “PNMK” on white paper with a marker pen, and then scanning with a DESI ion source to obtain the scanning result. The signal of the chemical substances on the marker pen used appears on the channel with an m/z value of 322.1918, 323.1953, 546.4010, and etc, from the single cell deconvolution sampling layer class_4. This test data was tested by chuxiaoping from PANOMIX’s R&D laboratory.

SM(d18:2(4E,14Z)/22:6(5Z,7Z,10Z,13Z,16Z,19Z)-OH(4))

Formula: C45H77N2O7P (788.5468)
Adducts: [M+H]+ (Ppm: 0.1)
Mus musculus (Lung)
image1
Resolution: 40μm, 187x165

Description

Fig. 2 MALDI-MSI data from the same mouse lung tissue analyzed in Fig. 1. A: Optical image of the post-MSI, H&E-stained tissue section. B–D, F–G: Ion images of (B) m/z 796.6855 ([U13C-DPPC+Na]+), (C) m/z 756.5514 ([PC32:0+Na]+), (D) m/z 765.6079 ([D9-PC32:0+Na]+), (F) m/z 754.5359 ([PC32:1+Na]+), and (G) m/z 763.5923 ([D9-PC32:1+Na]+). E, H: Ratio images of (E) [D9-PC32:0+Na]+:[PC32:0+Na]+ and (H) [D9-PC32:1+Na]+:[PC32:1+Na]+. 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. U13C-DPPC, universally 13C-labeled dipalmitoyl PC; PC, phosphatidylcholine; MSI, mass spectrometry imaging; H&E, hematoxylin and eosin. Fig 1-3, Fig S1-S3, S5

SM(d18:2(4E,14Z)/22:6(5Z,7Z,10Z,13Z,16Z,19Z)-OH(4))

Formula: C45H77N2O7P (788.5468)
Adducts: [M+H]+ (Ppm: 1.4)
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.

SM(d16:1/6 keto-PGF1alpha)

Formula: C41H77N2O10P (788.5316)
Adducts: [M+H]+ (Ppm: 16.8)
Mus musculus (Lung)
image4
Resolution: 40μm, 162x156

Description

Fig 6c Fig. 6 MALDI-MSI of U13C-PC16:0/16:0 acyl chain remodeling. A: Averaged MALDI mass spectrum from lung tissue collected from mice euthanized 12 h after administration of D9-choline and U13C-DPPC–containing Poractant alfa surfactant. The ion at m/z 828.6321 is assigned as the [M+Na]+ ion of 13C24-PC16:0_20:4 formed by acyl remodeling of U13C-PC16:0/16:0. The “NL” value refers to the intensity of the base peak in the full range MS1 spectrum. B: MS/MS spectrum of precursor ions at m/z 828.5 ± 0.5 with fragment ions originating from [13C24-PC16:0_20:4+Na]+ annotated. Part-per-million (ppm) mass errors are provided in parentheses. C, D: MALDI-MSI data of [U13C-DPPC+Na]+ (blue), [PC36:4+Na]+ (green) and [13C24-PC16:0_20:4+Na]+ (red) in lung tissue collected from mice (C) 12 h and (D) 18 h after label administration. All images were visualized using total-ion-current normalization and hotspot removal (high quantile = 99%). MS/MS, tandem mass spectrometry; MSI, mass spectrometry imaging; PC, phosphatidylcholine; U13C-DPPC, universally 13C-labeled dipalmitoyl PC.

SM(d18:2(4E,14Z)/22:6(5Z,7Z,10Z,13Z,16Z,19Z)-OH(4))

Formula: C45H77N2O7P (788.5468)
Adducts: [M+H]+ (Ppm: 2.9)
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.

SM(d18:2(4E,14Z)/22:6(5Z,7Z,10Z,13Z,16Z,19Z)-OH(4))

Formula: C45H77N2O7P (788.5468)
Adducts: [M+H]+ (Ppm: 4.5)
Homo sapiens (esophagus)
LNTO22_1_9
Resolution: 75μm, 89x74

Description

SM(d16:1/6 keto-PGF1alpha)

Formula: C41H77N2O10P (788.5316)
Adducts: [M+H]+ (Ppm: 8.1)
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.

PA(22:1(13Z)/18:1(12Z)-2OH(9,10))

Formula: C43H81O10P (788.5567)
Adducts: [M+H]+ (Ppm: 7.1)
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.

PA(22:1(13Z)/18:1(12Z)-2OH(9,10))

Formula: C43H81O10P (788.5567)
Adducts: [M+H]+ (Ppm: 11.6)
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).

PA(22:1(13Z)/18:1(12Z)-2OH(9,10))

Formula: C43H81O10P (788.5567)
Adducts: [M+H]+ (Ppm: 4.9)
Mytilus edulis (mantle)
20190201_MS38_Crassostrea_Mantle_350-1500_DHB_pos_A28_10um_270x210
Resolution: 10μm, 270x210

Description

PA(22:1(13Z)/18:1(12Z)-2OH(9,10))

Formula: C43H81O10P (788.5567)
Adducts: [M+H]+ (Ppm: 11.5)
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).

PA(22:1(13Z)/18:1(12Z)-2OH(9,10))

Formula: C43H81O10P (788.5567)
Adducts: [M+H]+ (Ppm: 12.4)
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).

SM(d18:2(4E,14Z)/22:6(5Z,7Z,10Z,13Z,16Z,19Z)-OH(4))

Formula: C45H77N2O7P (788.5468)
Adducts: [M+H]+ (Ppm: 5.4)
Homo sapiens (esophagus)
LNTO26_7_1
Resolution: 17μm, 75x74

Description

SM(d18:2(4E,14Z)/22:6(5Z,7Z,10Z,13Z,16Z,19Z)-OH(4))

Formula: C45H77N2O7P (788.5468)
Adducts: [M+H]+ (Ppm: 7.6)
Homo sapiens (colorectal adenocarcinoma)
240TopL, 210TopR, 230BottomL, 220BottomR-centroid
Resolution: 50μm, 142x141

Description