M/Z: 468.0619

Hit 2 annotations: (2-Iodo-5-nitrophenyl)(1-((1-methylpiperidin-2-yl)methyl)-1H-indol-3-yl)methanone_[M+H-2H2O]+; [(z)-(6-methanesulfonyl-1-{[(2r,3r,4s,5r,6s)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl}hexylidene)amino]oxysulfonic acid_[M+H]+

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 6 Reference Ions Near m/z 468.0619

NovoCell ID	m/z	Mass Window	Metabolite	Ranking	Anatomy Context
MSI_000017304 Reliable	468.0619	468.0619 ~ 468.0619 MzDiff: `0.2 ppm`	[(z)-(6-methanesulfonyl-1-{[(2r,3r,4s,5r,6s)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl}hexylidene)amino]oxysulfonic acid (BioDeep_00002252828) Formula: C13H25NO11S3 (467.059)	3.13 (100%)	Vitis vinifera [PO:0009087] mesocarp
MSI_000017366 Reliable	468.0672	468.0672 ~ 468.0672 MzDiff: `0.1 ppm`	[1,4-bis(3,4-dihydroxyphenyl)-7,8-dihydroxy-2,5-dioxobenzo[e]indol-3-yl]acetic acid (BioDeep_00002329011) Formula: C26H17NO10 (503.0852)	2.66 (100%)	Vitis vinifera [PO:0009087] mesocarp
MSI_000008563 Unreliable	468.0567	468.0567 ~ 468.0568 MzDiff: `0.5 ppm`	(2-Iodo-5-nitrophenyl)(1-((1-methylpiperidin-2-yl)methyl)-1H-indol-3-yl)methanone (BioDeep_00000171700) Formula: C22H22IN3O3 (503.0706)	7.69 (100%)	Rattus norvegicus [UBERON:0004360] cauda epididymis
MSI_000004287 Unreliable	468.0617	468.0617 ~ 468.0617 MzDiff: `none`	(2-Iodo-5-nitrophenyl)(1-((1-methylpiperidin-2-yl)methyl)-1H-indol-3-yl)methanone (BioDeep_00000171700) Formula: C22H22IN3O3 (503.0706)	0.8 (100%)	Homo sapiens [UBERON:0002107] liver
MSI_000016592 Unreliable	468.0627	468.0627 ~ 468.0627 MzDiff: `none`	[(z)-(6-methanesulfonyl-1-{[(2r,3r,4s,5r,6s)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl}hexylidene)amino]oxysulfonic acid (BioDeep_00002252828) Formula: C13H25NO11S3 (467.059)	0.12 (100%)	Vitis vinifera [PO:0009086] endocarp
MSI_000016851 Unavailable	468.0672	468.0672 ~ 468.0672 MzDiff: `none`	[1,4-bis(3,4-dihydroxyphenyl)-7,8-dihydroxy-2,5-dioxobenzo[e]indol-3-yl]acetic acid (BioDeep_00002329011) Formula: C26H17NO10 (503.0852)	-0.11 (100%)	Vitis vinifera [PO:0009086] endocarp

Found 7 Sample Hits

Metabolite	Species	Sample
(2-Iodo-5-nitrophenyl)(1-((1-methylpiperidin-2-yl)methyl)-1H-indol-3-yl)methanone Formula: C22H22IN3O3 (503.0706) Adducts: [M+H-2H2O]+ (Ppm: 10.6)	Homo sapiens (Liver)	20171107_FIT4_DHBpos_p70_s50 Resolution: 50μm, 70x70 Description
[(z)-(6-methanesulfonyl-1-{[(2r,3r,4s,5r,6s)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl}hexylidene)amino]oxysulfonic acid Formula: C13H25NO11S3 (467.059) Adducts: [M+H]+ (Ppm: 7.6)	Vitis vinifera (Fruit)	grape_dhb_91_1 Resolution: 50μm, 120x114 Description Grape berries fruit, condition: Ripe
[(z)-(6-methanesulfonyl-1-{[(2r,3r,4s,5r,6s)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl}hexylidene)amino]oxysulfonic acid Formula: C13H25NO11S3 (467.059) Adducts: [M+H]+ (Ppm: 9.3)	Vitis vinifera (Fruit)	grape_dhb_164_1 Resolution: 17μm, 136x122 Description Grape berries fruit, condition: Late
[(z)-(6-methanesulfonyl-1-{[(2r,3r,4s,5r,6s)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl}hexylidene)amino]oxysulfonic acid Formula: C13H25NO11S3 (467.059) Adducts: [M+H]+ (Ppm: 9.3)	Vitis vinifera (Fruit)	grape_dhb_163_1 Resolution: 17μm, 132x115 Description Grape berries fruit, condition: Late
(2-Iodo-5-nitrophenyl)(1-((1-methylpiperidin-2-yl)methyl)-1H-indol-3-yl)methanone Formula: C22H22IN3O3 (503.0706) Adducts: [M+H-2H2O]+ (Ppm: 9.8)	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.
(2-Iodo-5-nitrophenyl)(1-((1-methylpiperidin-2-yl)methyl)-1H-indol-3-yl)methanone Formula: C22H22IN3O3 (503.0706) Adducts: [M+H-2H2O]+ (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.
(2-Iodo-5-nitrophenyl)(1-((1-methylpiperidin-2-yl)methyl)-1H-indol-3-yl)methanone Formula: C22H22IN3O3 (503.0706) Adducts: [M+H-2H2O]+ (Ppm: 10.4)	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.