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 14 Reference Ions Near m/z 728.5584
NovoCell ID m/z Mass Window Metabolite Ranking Anatomy Context
MSI_000043258 Reliable 728.5614 728.561 ~ 728.5618
MzDiff: 3.1 ppm
PE(P-18:0/18:2(9Z,12Z)) (BioDeep_00000031969)
Formula: C41H78NO7P (727.5516)
16.54 (100%) Homo sapiens
[UBERON:0001043] esophagus
MSI_000057902 Reliable 728.5604 728.56 ~ 728.5606
MzDiff: 2.3 ppm
PE(P-18:0/18:2(9Z,12Z)) (BioDeep_00000031969)
Formula: C41H78NO7P (727.5516)
14.89 (100%) Homo sapiens
[UBERON:0001043] esophagus
MSI_000046843 Reliable 728.549 728.549 ~ 728.549
MzDiff: none
PC(15:0/18:1(9Z)) (BioDeep_00000019204)
Formula: C41H80NO8P (745.5621)
3.25 (100%) Mus musculus
[UBERON:0002107] liver
MSI_000057242 Unreliable 728.5602 728.56 ~ 728.5605
MzDiff: 2.0 ppm
PE(P-18:0/18:2(9Z,12Z)) (BioDeep_00000031969)
Formula: C41H78NO7P (727.5516)
1.62 (100%) Homo sapiens
[UBERON:0007779] transudate
MSI_000043777 Unreliable 728.5623 728.5623 ~ 728.5624
MzDiff: 0.2 ppm
PE(P-18:0/18:2(9Z,12Z)) (BioDeep_00000031969)
Formula: C41H78NO7P (727.5516)
2.63 (100%) Homo sapiens
[UBERON:0001043] esophagus
MSI_000047378 Unreliable 728.5653 728.5653 ~ 728.5653
MzDiff: none
Cerebroside B (BioDeep_00000021225)
Formula: C41H77NO9 (727.5598)
2.34 (100%) Homo sapiens
[UBERON:0013067] colorectal mucosa
MSI_000047647 Unreliable 728.5521 728.5521 ~ 728.5521
MzDiff: none
PC(18:4(6Z,9Z,12Z,15Z)/P-18:1(11Z)) (BioDeep_00000029523)
Formula: C44H78NO7P (763.5516)
2.2 (100%) Homo sapiens
[UBERON:0013067] colorectal mucosa
MSI_000047712 Unreliable 728.5587 728.5587 ~ 728.5587
MzDiff: none
PE(P-18:0/18:2(9Z,12Z)) (BioDeep_00000031969)
Formula: C41H78NO7P (727.5516)
2.16 (100%) Homo sapiens
[UBERON:0013067] colorectal mucosa
MSI_000052637 Unreliable 728.5554 728.5554 ~ 728.5554
MzDiff: none
SM(d17:1/18:1(12Z)-O(9S,10R)) (BioDeep_00000215371)
Formula: C40H77N2O7P (728.5468)
0.97 (100%) Homo sapiens
[UBERON:0001052] rectum
MSI_000043549 Unreliable 728.5624 728.5624 ~ 728.5624
MzDiff: none
PE(P-18:0/18:2(9Z,12Z)) (BioDeep_00000031969)
Formula: C41H78NO7P (727.5516)
1.47 (100%) Homo sapiens
[UBERON:0001043] esophagus
MSI_000056726 Unreliable 728.5583 728.5582 ~ 728.5584
MzDiff: 1.1 ppm
PE(P-18:0/18:2(9Z,12Z)) (BioDeep_00000031969)
Formula: C41H78NO7P (727.5516)
2.93 (100%) Homo sapiens
[UBERON:0001043] esophagus
MSI_000065282 Unreliable 728.5598 728.5598 ~ 728.5598
MzDiff: none
PE(P-18:0/18:2(9Z,12Z)) (BioDeep_00000031969)
Formula: C41H78NO7P (727.5516)
1.43 (100%) Homo sapiens
[UBERON:0001155] colon
MSI_000026773 Unreliable 728.5653 728.5653 ~ 728.5653
MzDiff: none
DG(11D3/11D5/0:0) (BioDeep_00000108725)
Formula: C45H76O7 (728.5591)
1.79 (100%) Mus musculus
[UBERON:0002048] lung
MSI_000056189 Unavailable 728.5623 728.5623 ~ 728.5623
MzDiff: none
PE(P-18:0/18:2(9Z,12Z)) (BioDeep_00000031969)
Formula: C41H78NO7P (727.5516)
-0.57 (100%) Homo sapiens
[UBERON:0007779] transudate

Found 40 Sample Hits
Metabolite Species Sample
PE(P-18:0/18:2(9Z,12Z))

Formula: C41H78NO7P (727.5516)
Adducts: [M+H]+ (Ppm: 1.1)
Rattus norvegicus (Epididymis)
epik_dhb_head_ito01_03
Resolution: 17μm, 159x110

Description

PE(P-18:0/18:2(9Z,12Z))

Formula: C41H78NO7P (727.5516)
Adducts: [M+H]+ (Ppm: 10.5)
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.

DG(11D3/11D5/0:0)

Formula: C45H76O7 (728.5591)
Adducts: [M]+ (Ppm: 9.3)
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.

PE(P-18:0/18:2(9Z,12Z))

Formula: C41H78NO7P (727.5516)
Adducts: [M+H]+ (Ppm: 3.5)
Homo sapiens (esophagus)
LNTO22_1_3
Resolution: 75μm, 121x68

Description

PE(P-18:0/18:2(9Z,12Z))

Formula: C41H78NO7P (727.5516)
Adducts: [M+H]+ (Ppm: 0.9)
Homo sapiens (esophagus)
LNTO22_1_4
Resolution: 17μm, 82x80

Description

PE(P-18:0/18:2(9Z,12Z))

Formula: C41H78NO7P (727.5516)
Adducts: [M+H]+ (Ppm: 2.3)
Homo sapiens (esophagus)
LNTO29_16_2
Resolution: 17μm, 95x101

Description

PE(P-18:0/18:2(9Z,12Z))

Formula: C41H78NO7P (727.5516)
Adducts: [M+H]+ (Ppm: 0.9)
Homo sapiens (esophagus)
TO42T
Resolution: 17μm, 69x81

Description

PE(P-18:0/18:2(9Z,12Z))

Formula: C41H78NO7P (727.5516)
Adducts: [M+H]+ (Ppm: 4.9)
Homo sapiens (esophagus)
LNTO22_1_9
Resolution: 75μm, 89x74

Description

PC(15:0/18:1(9Z))

Formula: C41H80NO8P (745.5621)
Adducts: [M+H-H2O]+ (Ppm: 13.5)
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.

PE(P-18:0/18:2(9Z,12Z))

Formula: C41H78NO7P (727.5516)
Adducts: [M+H]+ (Ppm: 1.9)
Homo sapiens (esophagus)
LNTO30_8M_1
Resolution: 17μm, 69x54

Description

PE(P-18:0/18:2(9Z,12Z))

Formula: C41H78NO7P (727.5516)
Adducts: [M+H]+ (Ppm: 0.8)
Homo sapiens (esophagus)
TO39T
Resolution: 17μm, 69x81

Description

PE(P-18:0/18:2(9Z,12Z))

Formula: C41H78NO7P (727.5516)
Adducts: [M+H]+ (Ppm: 0.2)
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).

SM(d17:1/18:1(12Z)-O(9S,10R))

Formula: C40H77N2O7P (728.5468)
Adducts: [M]+ (Ppm: 13.2)
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).

SM(d17:1/18:1(12Z)-O(9S,10R))

Formula: C40H77N2O7P (728.5468)
Adducts: [M]+ (Ppm: 12.5)
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).

PE(P-18:0/18:2(9Z,12Z))

Formula: C41H78NO7P (727.5516)
Adducts: [M+H]+ (Ppm: 1.7)
Homo sapiens (esophagus)
LNTO29_16_3
Resolution: 17μm, 108x107

Description

PE(P-18:0/18:2(9Z,12Z))

Formula: C41H78NO7P (727.5516)
Adducts: [M+H]+ (Ppm: 3.7)
Homo sapiens (esophagus)
LNTO26_7_1
Resolution: 17μm, 75x74

Description

PE(P-18:0/18:2(9Z,12Z))

Formula: C41H78NO7P (727.5516)
Adducts: [M+H]+ (Ppm: 4.8)
Homo sapiens (esophagus)
LNTO26_7_2
Resolution: 17μm, 135x101

Description

PE(P-18:0/18:2(9Z,12Z))

Formula: C41H78NO7P (727.5516)
Adducts: [M+H]+ (Ppm: 3.4)
Homo sapiens (esophagus)
LNTO26_7_3
Resolution: 75μm, 82x88

Description

PE(P-18:0/18:2(9Z,12Z))

Formula: C41H78NO7P (727.5516)
Adducts: [M+H]+ (Ppm: 0.6)
Homo sapiens (esophagus)
TO40T
Resolution: 17μm, 82x74

Description

PE(P-18:0/18:2(9Z,12Z))

Formula: C41H78NO7P (727.5516)
Adducts: [M+H]+ (Ppm: 1.9)
Homo sapiens (esophagus)
TO31T
Resolution: 75μm, 56x54

Description

PE(P-18:0/18:2(9Z,12Z))

Formula: C41H78NO7P (727.5516)
Adducts: [M+H]+ (Ppm: 3.5)
Homo sapiens (esophagus)
TO29T
Resolution: 75μm, 56x48

Description

PE(P-18:0/18:2(9Z,12Z))

Formula: C41H78NO7P (727.5516)
Adducts: [M+H]+ (Ppm: 2)
Homo sapiens (esophagus)
TO41T
Resolution: 75μm, 69x43

Description

PE(P-18:0/18:2(9Z,12Z))

Formula: C41H78NO7P (727.5516)
Adducts: [M+H]+ (Ppm: 2.1)
Homo sapiens (esophagus)
LNTO30_8M_2
Resolution: 75μm, 108x68

Description

PE(P-18:0/18:2(9Z,12Z))

Formula: C41H78NO7P (727.5516)
Adducts: [M+H]+ (Ppm: 2)
Homo sapiens (esophagus)
LNTO30_8M_3
Resolution: 75μm, 69x54

Description

PE(P-18:0/18:2(9Z,12Z))

Formula: C41H78NO7P (727.5516)
Adducts: [M+H]+ (Ppm: 3)
Homo sapiens (esophagus)
LNTO30_8M_4
Resolution: 75μm, 62x48

Description

PE(P-18:0/18:2(9Z,12Z))

Formula: C41H78NO7P (727.5516)
Adducts: [M+H]+ (Ppm: 2.4)
Homo sapiens (esophagus)
LNTO30_8M_5
Resolution: 75μm, 56x54

Description

PE(P-18:0/18:2(9Z,12Z))

Formula: C41H78NO7P (727.5516)
Adducts: [M+H]+ (Ppm: 2.3)
Homo sapiens (esophagus)
LNTO30_17_2
Resolution: 75μm, 82x54

Description

PE(P-18:0/18:2(9Z,12Z))

Formula: C41H78NO7P (727.5516)
Adducts: [M+H]+ (Ppm: 4.1)
Homo sapiens (esophagus)
LNTO22_1_5
Resolution: 75μm, 135x94

Description

PE(P-18:0/18:2(9Z,12Z))

Formula: C41H78NO7P (727.5516)
Adducts: [M+H]+ (Ppm: 3.4)
Homo sapiens (esophagus)
LNTO22_1_8
Resolution: 75μm, 69x61

Description

PE(P-18:0/18:2(9Z,12Z))

Formula: C41H78NO7P (727.5516)
Adducts: [M+H]+ (Ppm: 3.2)
Homo sapiens (esophagus)
LNTO22_2_1
Resolution: 75μm, 89x88

Description

PE(P-18:0/18:2(9Z,12Z))

Formula: C41H78NO7P (727.5516)
Adducts: [M+H]+ (Ppm: 4.1)
Homo sapiens (esophagus)
LNTO22_2_2
Resolution: 75μm, 135x94

Description

PE(P-18:0/18:2(9Z,12Z))

Formula: C41H78NO7P (727.5516)
Adducts: [M+H]+ (Ppm: 3.5)
Homo sapiens (esophagus)
LNTO26_16_1
Resolution: 75μm, 95x88

Description

PE(P-18:0/18:2(9Z,12Z))

Formula: C41H78NO7P (727.5516)
Adducts: [M+H]+ (Ppm: 1.6)
Homo sapiens (esophagus)
LNTO29_18_2
Resolution: 75μm, 62x68

Description

PE(P-18:0/18:2(9Z,12Z))

Formula: C41H78NO7P (727.5516)
Adducts: [M+H]+ (Ppm: 2.3)
Homo sapiens (esophagus)
LNTO30_7_1
Resolution: 75μm, 69x68

Description

PE(P-18:0/18:2(9Z,12Z))

Formula: C41H78NO7P (727.5516)
Adducts: [M+H]+ (Ppm: 2.3)
Homo sapiens (esophagus)
LNTO30_7_2
Resolution: 75μm, 82x68

Description

PE(P-18:0/18:2(9Z,12Z))

Formula: C41H78NO7P (727.5516)
Adducts: [M+H]+ (Ppm: 1.6)
Homo sapiens (colorectal adenocarcinoma)
240TopL, 210TopR, 230BottomL, 220BottomR-centroid
Resolution: 50μm, 142x141

Description

PE(P-18:0/18:2(9Z,12Z))

Formula: C41H78NO7P (727.5516)
Adducts: [M+H]+ (Ppm: 2.4)
Homo sapiens (colorectal adenocarcinoma)
200TopL, 170TopR, 190BottomL, 180BottomR-centroid
Resolution: 50μm, 132x126

Description

PE(P-18:0/18:2(9Z,12Z))

Formula: C41H78NO7P (727.5516)
Adducts: [M+H]+ (Ppm: 1.3)
Homo sapiens (colorectal adenocarcinoma)
160TopL,130TopR,150BottomL,140BottomR-centroid
Resolution: 50μm, 142x136

Description

PE(P-18:0/18:2(9Z,12Z))

Formula: C41H78NO7P (727.5516)
Adducts: [M+H]+ (Ppm: 2)
Homo sapiens (colorectal adenocarcinoma)
120TopL, 90TopR, 110BottomL, 100BottomR-centroid
Resolution: 50μm, 132x136

Description

PE(P-18:0/18:2(9Z,12Z))

Formula: C41H78NO7P (727.5516)
Adducts: [M+H]+ (Ppm: 0.1)
Drosophila melanogaster (brain)
Drosophila18
Resolution: 5μm, 686x685

Description

Sample information Organism: Drosophila melanogaster Organism part: Brain Condition: Healthy Sample preparation Sample stabilisation: Frozen Tissue modification: Frozen MALDI matrix: 2,5-dihydroxybenzoic acid (DHB) MALDI matrix application: TM sprayer Solvent: Aceton/water MS analysis Polarity: Positive Ionisation source: Prototype Analyzer: Orbitrap Pixel size: 5μm × 5μm Annotation settings m/z tolerance (ppm): 3 Analysis version: Original MSM Pixel count: 469910 Imzml file size: 696.23 MB Ibd file size: 814.11 MB