M/Z: 621.084

Hit 4 annotations: bisorganyltrisulfane_[M+H-H2O]+; 2-[2',3',4,4',5,6-hexahydroxy-6'-(3,5,7-trihydroxy-4-oxo-2,3-dihydro-1-benzopyran-2-yl)-[1,1'-biphenyl]-2-yl]-3,5,7-trihydroxy-2,3-dihydro-1-benzopyran-4-one_[M+H-H2O]+; GDP-alpha-D-glucose_[M+NH4]+; UDP-2-acetamido-3-amino-2,3-dideoxy-alpha-D-glucuronate_[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 3 Reference Ions Near m/z 621.084

NovoCell ID	m/z	Mass Window	Metabolite	Ranking	Anatomy Context
MSI_000017308 Reliable	621.0851	621.0851 ~ 621.0852 MzDiff: `0.2 ppm`	2-[2',3',4,4',5,6-hexahydroxy-6'-(3,5,7-trihydroxy-4-oxo-2,3-dihydro-1-benzopyran-2-yl)-[1,1'-biphenyl]-2-yl]-3,5,7-trihydroxy-2,3-dihydro-1-benzopyran-4-one (BioDeep_00002085094) Formula: C30H22O16 (638.0908)	3.06 (100%)	Vitis vinifera [PO:0009087] mesocarp
MSI_000016447 Unreliable	621.0851	621.0851 ~ 621.0851 MzDiff: `0.1 ppm`	2-[2',3',4,4',5,6-hexahydroxy-6'-(3,5,7-trihydroxy-4-oxo-2,3-dihydro-1-benzopyran-2-yl)-[1,1'-biphenyl]-2-yl]-3,5,7-trihydroxy-2,3-dihydro-1-benzopyran-4-one (BioDeep_00002085094) Formula: C30H22O16 (638.0908)	0.96 (100%)	Vitis vinifera [PO:0009086] endocarp
MSI_000004043 Unreliable	621.0847	621.0847 ~ 621.0847 MzDiff: `none`	bisorganyltrisulfane (BioDeep_00000228971) Formula: C20H26N6O12S3 (638.0771)	1.12 (100%)	Homo sapiens [UBERON:0002107] liver

Found 10 Sample Hits

Metabolite	Species	Sample
bisorganyltrisulfane Formula: C20H26N6O12S3 (638.0771) Adducts: [M+H-H2O]+ (Ppm: 17.6)	Homo sapiens (Liver)	20171107_FIT4_DHBpos_p70_s50 Resolution: 50μm, 70x70 Description
2-[2',3',4,4',5,6-hexahydroxy-6'-(3,5,7-trihydroxy-4-oxo-2,3-dihydro-1-benzopyran-2-yl)-[1,1'-biphenyl]-2-yl]-3,5,7-trihydroxy-2,3-dihydro-1-benzopyran-4-one Formula: C30H22O16 (638.0908) Adducts: [M+H-H2O]+ (Ppm: 3.9)	Vitis vinifera (Fruit)	grape_dhb_91_1 Resolution: 50μm, 120x114 Description Grape berries fruit, condition: Ripe
2-[2',3',4,4',5,6-hexahydroxy-6'-(3,5,7-trihydroxy-4-oxo-2,3-dihydro-1-benzopyran-2-yl)-[1,1'-biphenyl]-2-yl]-3,5,7-trihydroxy-2,3-dihydro-1-benzopyran-4-one Formula: C30H22O16 (638.0908) Adducts: [M+H-H2O]+ (Ppm: 3.9)	Vitis vinifera (Fruit)	grape_dhb_164_1 Resolution: 17μm, 136x122 Description Grape berries fruit, condition: Late
2-[2',3',4,4',5,6-hexahydroxy-6'-(3,5,7-trihydroxy-4-oxo-2,3-dihydro-1-benzopyran-2-yl)-[1,1'-biphenyl]-2-yl]-3,5,7-trihydroxy-2,3-dihydro-1-benzopyran-4-one Formula: C30H22O16 (638.0908) Adducts: [M+H-H2O]+ (Ppm: 3.7)	Vitis vinifera (Fruit)	grape_dhb_163_1 Resolution: 17μm, 132x115 Description Grape berries fruit, condition: Late
GDP-alpha-D-glucose Formula: C16H23N5O16P2 (603.0615) Adducts: [M+NH4]+ (Ppm: 18.2)	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.
bisorganyltrisulfane Formula: C20H26N6O12S3 (638.0771) Adducts: [M+H-H2O]+ (Ppm: 16.4)	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.
bisorganyltrisulfane Formula: C20H26N6O12S3 (638.0771) Adducts: [M+H-H2O]+ (Ppm: 17.1)	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.
UDP-2-acetamido-3-amino-2,3-dideoxy-alpha-D-glucuronate Formula: C17H26N4O17P2 (620.0768) Adducts: [M+H]+ (Ppm: 6.8)	Mytilus edulis (mantle)	20190201_MS38_Crassostrea_Mantle_350-1500_DHB_pos_A28_10um_270x210 Resolution: 10μm, 270x210 Description
UDP-2-acetamido-3-amino-2,3-dideoxy-alpha-D-glucuronate Formula: C17H26N4O17P2 (620.0768) Adducts: [M+H]+ (Ppm: 7.6)	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
m/z_621.0844 Formula: - (n/a) Adducts: (Ppm: 0)	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