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 448.0328
NovoCell ID m/z Mass Window Metabolite Ranking Anatomy Context
MSI_000017701 Reliable 448.0401 448.0401 ~ 448.0402
MzDiff: 0.1 ppm
3-{[(4z)-2-(5-bromo-1h-indole-3-carbonyl)-5-hydroxyimidazol-4-ylidene]methyl}-1h-indol-6-ol (BioDeep_00002058491)
Formula: C21H13BrN4O3 (448.0171)
1.65 (100%) Vitis vinifera
[PO:0009087] mesocarp
MSI_000054193 Reliable 448.0401 448.0401 ~ 448.0403
MzDiff: 0.9 ppm
Glucosinalbin (BioDeep_00000003274)
Formula: C14H19NO10S2 (425.045)
2.85 (57%) MALDI - CHCA
[NOVOCELL:BACKGROUND] blank
MSI_000025366 Unreliable 448.0397 448.0396 ~ 448.0398
MzDiff: 1.0 ppm
Thiamine pyrophosphate (BioDeep_00000003366)
Formula: [C12H19N4O7P2S]+ (425.045)
4.36 (80%) Mus musculus
[UBERON:0000913] interstitial fluid
MSI_000010921 Unreliable 448.0268 448.0268 ~ 448.0268
MzDiff: none
CoM-S-S-CoB (BioDeep_00000005669)
Formula: C13H26NO10PS3 (483.0456)
2.91 (100%) Mus musculus
[UBERON:0012378] muscle layer of urinary bladder
MSI_000011102 Unreliable 448.0388 448.0388 ~ 448.0388
MzDiff: none
2-{[(5z)-5-{3-[(4-bromo-1h-pyrrol-2-yl)formamido]-2-hydroxypropylidene}-2-iminoimidazolidin-4-ylidene]amino}ethanesulfonic acid (BioDeep_00002233959)
Formula: C13H17BrN6O5S (448.0164)
2.13 (100%) Mus musculus
[UBERON:0012378] muscle layer of urinary bladder
MSI_000010677 Unavailable 448.0403 448.0403 ~ 448.0403
MzDiff: 0.0 ppm
CoM-S-S-CoB (BioDeep_00000005669)
Formula: C13H26NO10PS3 (483.0456)
-2.51 (100%) Bathymodiolus
[UBERON:0009120] gill filament
MSI_000009329 Unreliable 448.0388 448.0388 ~ 448.0388
MzDiff: none
2-{[(5z)-5-{3-[(4-bromo-1h-pyrrol-2-yl)formamido]-2-hydroxypropylidene}-2-iminoimidazolidin-4-ylidene]amino}ethanesulfonic acid (BioDeep_00002233959)
Formula: C13H17BrN6O5S (448.0164)
0.08 (100%) Mus musculus
[UBERON:0004645] urinary bladder urothelium
MSI_000009601 Unavailable 448.0268 448.0268 ~ 448.0268
MzDiff: none
CoM-S-S-CoB (BioDeep_00000005669)
Formula: C13H26NO10PS3 (483.0456)
-1.07 (100%) Mus musculus
[UBERON:0004645] urinary bladder urothelium
MSI_000012052 Unavailable 448.0403 448.0403 ~ 448.0403
MzDiff: none
CoM-S-S-CoB (BioDeep_00000005669)
Formula: C13H26NO10PS3 (483.0456)
-0.87 (100%) Bathymodiolus
[UBERON:2000211] gill lamella
MSI_000054546 Unreliable 448.0401 448.0401 ~ 448.0401
MzDiff: none
CoM-S-S-CoB (BioDeep_00000005669)
Formula: C13H26NO10PS3 (483.0456)
2.11 (100%) MALDI - DHB
[NOVOCELL:BACKGROUND] blank
MSI_000012765 Unavailable 448.04 448.04 ~ 448.04
MzDiff: none
CoM-S-S-CoB (BioDeep_00000005669)
Formula: C13H26NO10PS3 (483.0456)
-0.45 (100%) Plant
[PO:0005020] vascular bundle
MSI_000013984 Unavailable 448.04 448.04 ~ 448.04
MzDiff: none
CoM-S-S-CoB (BioDeep_00000005669)
Formula: C13H26NO10PS3 (483.0456)
-0.17 (100%) Plant
[PO:0005417] phloem
MSI_000015122 Unavailable 448.04 448.04 ~ 448.04
MzDiff: none
CoM-S-S-CoB (BioDeep_00000005669)
Formula: C13H26NO10PS3 (483.0456)
-0.58 (100%) Plant
[PO:0006036] root epidermis
MSI_000018450 Unreliable 448.04 448.04 ~ 448.04
MzDiff: none
CoM-S-S-CoB (BioDeep_00000005669)
Formula: C13H26NO10PS3 (483.0456)
1.77 (100%) Plant
[PO:0020124] root stele
MSI_000033815 Unreliable 448.0395 448.0395 ~ 448.0395
MzDiff: none
Glucosinalbin (BioDeep_00000003274)
Formula: C14H19NO10S2 (425.045)
0.5 (100%) Posidonia oceanica
[PO:0005352] xylem
MSI_000035548 Unavailable 448.0395 448.0395 ~ 448.0395
MzDiff: none
Glucosinalbin (BioDeep_00000003274)
Formula: C14H19NO10S2 (425.045)
-0.09 (100%) Posidonia oceanica
[PO:0006203] pericycle
MSI_000037122 Unreliable 448.0401 448.0401 ~ 448.0401
MzDiff: none
3-{[(4z)-2-(5-bromo-1h-indole-3-carbonyl)-5-hydroxyimidazol-4-ylidene]methyl}-1h-indol-6-ol (BioDeep_00002058491)
Formula: C21H13BrN4O3 (448.0171)
2.04 (100%) Posidonia oceanica
[UBERON:0000329] hair root
MSI_000040458 Unavailable 448.0401 448.0401 ~ 448.0401
MzDiff: none
Glucosinalbin (BioDeep_00000003274)
Formula: C14H19NO10S2 (425.045)
-0.21 (100%) Posidonia oceanica
[PO:0005417] phloem

Found 9 Sample Hits
Metabolite Species Sample
Thiamine pyrophosphate

Formula: [C12H19N4O7P2S]+ (425.045)
Adducts: [M+Na]+ (Ppm: 12.3)
Homo sapiens (Liver)
20171107_FIT4_DHBpos_p70_s50
Resolution: 50μm, 70x70

Description

Glucosinalbin

Formula: C14H19NO10S2 (425.045)
Adducts: [M+Na]+ (Ppm: 3.2)
Vitis vinifera (Fruit)
grape_dhb_91_1
Resolution: 50μm, 120x114

Description

Grape berries fruit, condition: Ripe

Thiamine pyrophosphate

Formula: [C12H19N4O7P2S]+ (425.045)
Adducts: [M+Na]+ (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.

Thiamine pyrophosphate

Formula: [C12H19N4O7P2S]+ (425.045)
Adducts: [M+Na]+ (Ppm: 12.1)
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.

Thiamine pyrophosphate

Formula: [C12H19N4O7P2S]+ (425.045)
Adducts: [M+Na]+ (Ppm: 12.3)
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.

Doravirine

Formula: C17H11ClF3N5O3 (425.0502)
Adducts: [M+Na]+ (Ppm: 0.7)
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%).

2-{[(5z)-5-{3-[(4-bromo-1h-pyrrol-2-yl)formamido]-2-hydroxypropylidene}-2-iminoimidazolidin-4-ylidene]amino}ethanesulfonic acid

Formula: C13H17BrN6O5S (448.0164)
Adducts: [M-H2O+NH4]+ (Ppm: 0.4)
Posidonia oceanica (root)
20190822_MS1_A19r-19
Resolution: 17μm, 303x309

Description

Seagrasses are among the most efficient sinks of carbon dioxide on Earth. While carbon sequestration in terrestrial plants is linked to the microorganisms living in their soils, the interactions of seagrasses with their rhizospheres are poorly understood. Here, we show that the seagrass, Posidonia oceanica excretes sugars, mainly sucrose, into its rhizosphere. These sugars accumulate to µM concentrations—nearly 80 times higher than previously observed in marine environments. This finding is unexpected as sugars are readily consumed by microorganisms. Our experiments indicated that under low oxygen conditions, phenolic compounds from P. oceanica inhibited microbial consumption of sucrose. Analyses of the rhizosphere community revealed that many microbes had the genes for degrading sucrose but these were only expressed by a few taxa that also expressed genes for degrading phenolics. Given that we observed high sucrose concentrations underneath three other species of marine plants, we predict that the presence of plant-produced phenolics under low oxygen conditions allows the accumulation of labile molecules across aquatic rhizospheres.

Glucosinalbin

Formula: C14H19NO10S2 (425.045)
Adducts: [M+Na]+ (Ppm: 13)
Posidonia oceanica (root)
MS1_20180404_PO_1200
Resolution: 17μm, 193x208

Description

CoM-S-S-CoB

Formula: C13H26NO10PS3 (483.0456)
Adducts: [M+H-2H2O]+ (Ppm: 17.7)
Mytilus edulis (gill)
20190202_MS38_Crassostrea_Gill_350-1500_DHB_pos_A25_11um_305x210
Resolution: 11μm, 305x210

Description

single cell layer class_4 is the gill structure cells, metabolite ion 534.2956 is the top representive ion of this type of cell