M/Z: 438.0518

Hit 3 annotations: Glucoraphanin_[M+H]+; Hexanitrohexaazaisowurtzitane_[M-H2O+NH4]+; Cefotaxime_[M+H-H2O]+

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 4 Reference Ions Near m/z 438.0518

NovoCell ID	m/z	Mass Window	Metabolite	Ranking	Anatomy Context
MSI_000010625 Unavailable	438.0583	438.0583 ~ 438.0584 MzDiff: `0.2 ppm`	Cefotaxime (BioDeep_00000006367) Formula: C16H17N5O7S2 (455.0569)	-2.14 (100%)	Bathymodiolus [UBERON:0009120] gill filament
MSI_000054880 Unreliable	438.0497	438.0497 ~ 438.0497 MzDiff: `none`	Hexanitrohexaazaisowurtzitane (BioDeep_00000179755) Formula: C6H6N12O12 (438.0228)	1.67 (100%)	MALDI - DHB [NOVOCELL:BACKGROUND] blank
MSI_000011761 Unreliable	438.0583	438.0583 ~ 438.0584 MzDiff: `0.1 ppm`	Cefotaxime (BioDeep_00000006367) Formula: C16H17N5O7S2 (455.0569)	1.87 (100%)	Bathymodiolus [UBERON:2000211] gill lamella
MSI_000003783 Unreliable	438.0578	438.0578 ~ 438.0578 MzDiff: `none`	Cefotaxime (BioDeep_00000006367) Formula: C16H17N5O7S2 (455.0569)	1.61 (100%)	Homo sapiens [UBERON:0002107] liver

Found 3 Sample Hits

Metabolite	Species	Sample
Glucoraphanin Formula: C12H23NO10S3 (437.0484) Adducts: [M+H]+ (Ppm: 0.9)	Vitis vinifera (Fruit)	grape_dhb_91_1 Resolution: 50μm, 120x114 Description Grape berries fruit, condition: Ripe
Hexanitrohexaazaisowurtzitane Formula: C6H6N12O12 (438.0228) Adducts: [M-H2O+NH4]+ (Ppm: 8.3)	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.
Cefotaxime Formula: C16H17N5O7S2 (455.0569) Adducts: [M+H-H2O]+ (Ppm: 4.2)	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

Metabolite

Species

Sample

Glucoraphanin

Formula: C12H23NO10S3 (437.0484)
Adducts: [M+H]+ (Ppm: 0.9)

Vitis vinifera (Fruit)

grape_dhb_91_1

Resolution: 50μm, 120x114

Description

Grape berries fruit, condition: Ripe

Hexanitrohexaazaisowurtzitane

Formula: C6H6N12O12 (438.0228)
Adducts: [M-H2O+NH4]+ (Ppm: 8.3)

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.

Cefotaxime

Formula: C16H17N5O7S2 (455.0569)
Adducts: [M+H-H2O]+ (Ppm: 4.2)

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