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 812.5096
NovoCell ID m/z Mass Window Metabolite Ranking Anatomy Context
MSI_000055546 Reliable 812.5103 812.5101 ~ 812.5106
MzDiff: 1.8 ppm
PE(20:4(5Z,8Z,11Z,14Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z)) (BioDeep_00000030616)
Formula: C47H74NO8P (811.5152)
5.81 (100%) Homo sapiens
[UBERON:0001043] esophagus
MSI_000046188 Reliable 812.5153 812.5153 ~ 812.5153
MzDiff: none
PE(20:4(5Z,8Z,11Z,14Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z)) (BioDeep_00000030616)
Formula: C47H74NO8P (811.5152)
5.71 (100%) Mus musculus
[UBERON:0002107] liver
MSI_000006637 812.5196 812.5195 ~ 812.5198
MzDiff: 1.1 ppm
PE(20:4(5Z,8Z,11Z,14Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z)) (BioDeep_00000030616)
Formula: C47H74NO8P (811.5152)
4.84 (100%) Rattus norvegicus
[UBERON:0004358] caput epididymis
MSI_000063294 Unreliable 812.5185 812.5185 ~ 812.5185
MzDiff: none
PE(20:4(5Z,8Z,11Z,14Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z)) (BioDeep_00000030616)
Formula: C47H74NO8P (811.5152)
0.6 (100%) Mus musculus
[UBERON:0000956] cerebral cortex
MSI_000064741 Unreliable 812.509 812.509 ~ 812.509
MzDiff: none
Not Annotated 1.58 (0%) Mus musculus
[UBERON:0000956] cerebral cortex
MSI_000021454 Unreliable 812.5184 812.5184 ~ 812.5184
MzDiff: none
PE(20:4(5Z,8Z,11Z,14Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z)) (BioDeep_00000030616)
Formula: C47H74NO8P (811.5152)
0.91 (100%) Mus musculus
[UBERON:0001499] muscle of arm
MSI_000056860 Unreliable 812.5087 812.5086 ~ 812.5088
MzDiff: 0.8 ppm
PE(18:1(11Z)/20:5(7Z,9Z,11E,13E,17Z)-3OH(5,6,15)) (BioDeep_00000186260)
Formula: C43H74NO11P (811.4999)
2.8 (100%) Homo sapiens
[UBERON:0007779] transudate
MSI_000001249 Unavailable 812.5131 812.5131 ~ 812.5131
MzDiff: none
PE(20:4(5Z,8Z,11Z,14Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z)) (BioDeep_00000030616)
Formula: C47H74NO8P (811.5152)
-0.52 (100%) Mus musculus
[UBERON:0001224] renal pelvis
MSI_000001776 Unavailable 812.5131 812.5131 ~ 812.5131
MzDiff: none
PE(20:4(5Z,8Z,11Z,14Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z)) (BioDeep_00000030616)
Formula: C47H74NO8P (811.5152)
-0.58 (100%) Mus musculus
[UBERON:0001225] cortex of kidney
MSI_000002142 Unavailable 812.5131 812.5131 ~ 812.5131
MzDiff: none
PE(20:4(5Z,8Z,11Z,14Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z)) (BioDeep_00000030616)
Formula: C47H74NO8P (811.5152)
-0.49 (100%) Mus musculus
[UBERON:0001293] outer medulla of kidney
MSI_000029896 Unavailable 812.5165 812.5165 ~ 812.5165
MzDiff: none
Not Annotated -0.33 (0%) Macropus giganteus
[UBERON:0002336] corpus callosum
MSI_000056125 Unavailable 812.511 812.511 ~ 812.511
MzDiff: none
PE(20:4(5Z,8Z,11Z,14Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z)) (BioDeep_00000030616)
Formula: C47H74NO8P (811.5152)
-0.56 (100%) Homo sapiens
[UBERON:0007779] transudate
MSI_000064957 Unavailable 812.509 812.509 ~ 812.509
MzDiff: none
Not Annotated -0.19 (0%) Mus musculus
[UBERON:0001950] neocortex

Found 25 Sample Hits
Metabolite Species Sample
PE(20:4(5Z,8Z,11Z,14Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z))

Formula: C47H74NO8P (811.5152)
Adducts: [M+H]+ (Ppm: 11.5)
Mus musculus (Kidney)
FULL_MS_centriod_CHCA_20210819
Resolution: 17μm, 638x437

Description

AP-MALDI instrument demo test, mass spectrum scan in centroid mode.

Cyclo(glycylglycylleucylleucylleucylprolylprolylphenylalanyl)

Formula: C41H62N8O8 (794.469)
Adducts: [M+NH4]+ (Ppm: 11)
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

PE(20:4(5Z,8Z,11Z,14Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z))

Formula: C47H74NO8P (811.5152)
Adducts: [M+H]+ (Ppm: 5)
Mus musculus (Left upper arm)
357_l_total ion count
Resolution: 50μm, 97x131

Description

Diseased

PE(20:4(5Z,8Z,11Z,14Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z))

Formula: C47H74NO8P (811.5152)
Adducts: [M+H]+ (Ppm: 10.8)
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.

m/z_812.5109

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.

Rhizonin A

Formula: C42H65N7O9 (811.4844)
Adducts: [M+H]+ (Ppm: 17.4)
Macropus giganteus (Brain)
170321_kangaroobrain-dan3-pos_maxof50.0_med1
Resolution: 50μm, 81x50

Description

Sample information Organism: Macropus giganteus (kangaroo) Organism part: Brain Condition: Wildtype Sample growth conditions: Wild

PE(20:4(5Z,8Z,11Z,14Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z))

Formula: C47H74NO8P (811.5152)
Adducts: [M+H]+ (Ppm: 15.1)
Homo sapiens (esophagus)
LNTO22_1_3
Resolution: 75μm, 121x68

Description

Hebevinoside XII

Formula: C43H70O13 (794.4816)
Adducts: [M+NH4]+ (Ppm: 3.7)
Homo sapiens (esophagus)
LNTO22_1_9
Resolution: 75μm, 89x74

Description

PE(20:4(5Z,8Z,11Z,14Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z))

Formula: C47H74NO8P (811.5152)
Adducts: [M+H]+ (Ppm: 8.8)
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.

PE(18:1(11Z)/20:5(7Z,9Z,11E,13E,17Z)-3OH(5,6,15))

Formula: C43H74NO11P (811.4999)
Adducts: [M+H]+ (Ppm: 9.8)
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).

PE(18:1(11Z)/20:5(7Z,9Z,11E,13E,17Z)-3OH(5,6,15))

Formula: C43H74NO11P (811.4999)
Adducts: [M+H]+ (Ppm: 10.2)
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).

PE(18:1(11Z)/20:5(7Z,9Z,11E,13E,17Z)-3OH(5,6,15))

Formula: C43H74NO11P (811.4999)
Adducts: [M+H]+ (Ppm: 11.8)
Homo sapiens (NA)
160TopL,130TopR,150BottomL,140BottomR-profile
Resolution: 17μm, 142x136

Description

PE(18:1(11Z)/20:5(7Z,9Z,11E,13E,17Z)-3OH(5,6,15))

Formula: C43H74NO11P (811.4999)
Adducts: [M+H]+ (Ppm: 1.7)
Homo sapiens (esophagus)
LNTO29_16_3
Resolution: 17μm, 108x107

Description

PE(20:4(5Z,8Z,11Z,14Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z))

Formula: C47H74NO8P (811.5152)
Adducts: [M+H]+ (Ppm: 15.1)
Homo sapiens (esophagus)
LNTO26_7_1
Resolution: 17μm, 75x74

Description

PE(20:4(5Z,8Z,11Z,14Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z))

Formula: C47H74NO8P (811.5152)
Adducts: [M+H]+ (Ppm: 14.1)
Homo sapiens (esophagus)
LNTO26_7_2
Resolution: 17μm, 135x101

Description

PE(20:4(5Z,8Z,11Z,14Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z))

Formula: C47H74NO8P (811.5152)
Adducts: [M+H]+ (Ppm: 15.1)
Homo sapiens (esophagus)
LNTO26_7_3
Resolution: 75μm, 82x88

Description

PE(18:1(11Z)/20:5(7Z,9Z,11E,13E,17Z)-3OH(5,6,15))

Formula: C43H74NO11P (811.4999)
Adducts: [M+H]+ (Ppm: 2.5)
Homo sapiens (esophagus)
LNTO30_17_2
Resolution: 75μm, 82x54

Description

PE(20:4(5Z,8Z,11Z,14Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z))

Formula: C47H74NO8P (811.5152)
Adducts: [M+H]+ (Ppm: 13.9)
Homo sapiens (esophagus)
LNTO22_1_7
Resolution: 75μm, 69x54

Description

PE(20:4(5Z,8Z,11Z,14Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z))

Formula: C47H74NO8P (811.5152)
Adducts: [M+H]+ (Ppm: 15.3)
Homo sapiens (esophagus)
LNTO22_1_8
Resolution: 75μm, 69x61

Description

PE(20:4(5Z,8Z,11Z,14Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z))

Formula: C47H74NO8P (811.5152)
Adducts: [M+H]+ (Ppm: 15.8)
Homo sapiens (esophagus)
LNTO22_2_1
Resolution: 75μm, 89x88

Description

PE(20:4(5Z,8Z,11Z,14Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z))

Formula: C47H74NO8P (811.5152)
Adducts: [M+H]+ (Ppm: 14.6)
Homo sapiens (esophagus)
LNTO22_2_2
Resolution: 75μm, 135x94

Description

PE(20:4(5Z,8Z,11Z,14Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z))

Formula: C47H74NO8P (811.5152)
Adducts: [M+H]+ (Ppm: 15.2)
Homo sapiens (esophagus)
LNTO26_16_1
Resolution: 75μm, 95x88

Description

PE(18:1(11Z)/20:5(7Z,9Z,11E,13E,17Z)-3OH(5,6,15))

Formula: C43H74NO11P (811.4999)
Adducts: [M+H]+ (Ppm: 2)
Homo sapiens (esophagus)
LNTO29_18_2
Resolution: 75μm, 62x68

Description

m/z_812.5125

Formula: - (n/a)
Adducts: (Ppm: 0)
Mus musculus (brain)
Brain02_Bregma-3-88
Resolution: 17μm, 288x282

Description

m/z_812.509

Formula: - (n/a)
Adducts: (Ppm: 0)
Mus musculus (brain)
Brain02_Bregma-1-46
Resolution: 17μm, 294x399

Description