M/Z: 562.3412

Hit 3 annotations: Tandutinib_[M-H2O+NH4]+; (5S,8S,10Ar)-N-benzhydryl-5-((S)-2-(methylamino)propanamido)-3-(3-methylbutanoyl)-6-oxodecahydropyrrolo[1,2-a][1,5]diazocine-8-carboxamide_[M+H]+; Apomine_[M-H2O+NH4]+

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 12 Reference Ions Near m/z 562.3412

NovoCell ID	m/z	Mass Window	Metabolite	Ranking	Anatomy Context
MSI_000006483 Reliable	562.3344	562.3341 ~ 562.3348 MzDiff: `2.7 ppm`	(5S,8S,10Ar)-N-benzhydryl-5-((S)-2-(methylamino)propanamido)-3-(3-methylbutanoyl)-6-oxodecahydropyrrolo[1,2-a][1,5]diazocine-8-carboxamide (BioDeep_00000176277) Formula: C32H43N5O4 (561.3315)	6.92 (100%)	Rattus norvegicus [UBERON:0004358] caput epididymis
MSI_000021188 Reliable	562.3344	562.3341 ~ 562.3348 MzDiff: `2.7 ppm`	(5S,8S,10Ar)-N-benzhydryl-5-((S)-2-(methylamino)propanamido)-3-(3-methylbutanoyl)-6-oxodecahydropyrrolo[1,2-a][1,5]diazocine-8-carboxamide (BioDeep_00000176277) Formula: C32H43N5O4 (561.3315)	3.31 (100%)	Rattus norvegicus [UBERON:0004359] corpus epididymis
MSI_000010324 Unavailable	562.3505	562.3505 ~ 562.3505 MzDiff: `0.2 ppm`	Tandutinib (BioDeep_00000184135) Formula: C31H42N6O4 (562.3267)	-0.79 (100%)	Bathymodiolus [UBERON:0009120] gill filament
MSI_000009066 Unreliable	562.3412	562.3412 ~ 562.3412 MzDiff: `none`	Tandutinib (BioDeep_00000184135) Formula: C31H42N6O4 (562.3267)	3.11 (100%)	Mus musculus [UBERON:0004645] urinary bladder urothelium
MSI_000009129 Unreliable	562.3492	562.3492 ~ 562.3492 MzDiff: `none`	NAc-L3Y-amide (BioDeep_00000008584) Formula: C29H47N5O6 (561.3526)	3.05 (100%)	Mus musculus [UBERON:0004645] urinary bladder urothelium
MSI_000009211 Unreliable	562.3341	562.3341 ~ 562.3341 MzDiff: `none`	(5S,8S,10Ar)-N-benzhydryl-5-((S)-2-(methylamino)propanamido)-3-(3-methylbutanoyl)-6-oxodecahydropyrrolo[1,2-a][1,5]diazocine-8-carboxamide (BioDeep_00000176277) Formula: C32H43N5O4 (561.3315)	2.91 (100%)	Mus musculus [UBERON:0004645] urinary bladder urothelium
MSI_000011734 Unreliable	562.3505	562.3505 ~ 562.3505 MzDiff: `none`	Tandutinib (BioDeep_00000184135) Formula: C31H42N6O4 (562.3267)	2.88 (100%)	Bathymodiolus [UBERON:2000211] gill lamella
MSI_000000391 Unreliable	562.3492	562.3492 ~ 562.3492 MzDiff: `none`	NAc-L3Y-amide (BioDeep_00000008584) Formula: C29H47N5O6 (561.3526)	0.15 (100%)	Mus musculus [CL:0000066] epithelial cell
MSI_000000420 Unreliable	562.3341	562.3341 ~ 562.3341 MzDiff: `none`	(5S,8S,10Ar)-N-benzhydryl-5-((S)-2-(methylamino)propanamido)-3-(3-methylbutanoyl)-6-oxodecahydropyrrolo[1,2-a][1,5]diazocine-8-carboxamide (BioDeep_00000176277) Formula: C32H43N5O4 (561.3315)	0 (100%)	Mus musculus [CL:0000066] epithelial cell
MSI_000000469 Unavailable	562.3412	562.3412 ~ 562.3412 MzDiff: `none`	Tandutinib (BioDeep_00000184135) Formula: C31H42N6O4 (562.3267)	-0.23 (100%)	Mus musculus [CL:0000066] epithelial cell
MSI_000027180 Unreliable	562.3316	562.3316 ~ 562.3316 MzDiff: `none`	Apomine (BioDeep_00000176150) Formula: C28H52O7P2 (562.3188)	1.77 (100%)	Mus musculus [UBERON:0002048] lung
MSI_000057539 Unreliable	562.3344	562.3344 ~ 562.3344 MzDiff: `none`	(5S,8S,10Ar)-N-benzhydryl-5-((S)-2-(methylamino)propanamido)-3-(3-methylbutanoyl)-6-oxodecahydropyrrolo[1,2-a][1,5]diazocine-8-carboxamide (BioDeep_00000176277) Formula: C32H43N5O4 (561.3315)	0.86 (100%)	Homo sapiens [UBERON:0007779] transudate

Found 3 Sample Hits

Metabolite	Species	Sample
Tandutinib Formula: C31H42N6O4 (562.3267) Adducts: [M-H2O+NH4]+ (Ppm: 15.6)	Mus musculus (Urinary bladder)	HR2MSI_mouse_urinary_bladder - S096 Resolution: 10μm, 260x134 Description Mass spectrometry imaging of phospholipids in mouse urinary bladder (imzML dataset) The spatial distribution of phospholipids in a tissue section of mouse urinary bladder was analyzed by MALDI MS imaging at 10 micrometer pixel size with high mass resolution (using an LTQ Orbitrap mass spectrometer). R, ö, mpp A, Guenther S, Schober Y, Schulz O, Takats Z, Kummer W, Spengler B, Histology by mass spectrometry: label-free tissue characterization obtained from high-accuracy bioanalytical imaging. Angew Chem Int Ed Engl, 49(22):3834-8(2010) Fig. S2: Single ion images of compounds shown in Fig. 1A-B : (upper left to lower right) m/z = 743.5482 (unknown), m/z = 741.5307 (SM (16:0), [M+K]+), m/z = 798.5410 (PC (34:1), [M+K]+), m/z = 616.1767 (heme b, M+), m/z = 772.5253 (PC (32:0), [M+K]+). Stability of determined mass values was in the range of +/- 1 ppm over 22 hours of measurement (Fig. S4), with a standard deviation of 0.56 ppm. Accuracy data were obtained during tissue scanning experiments by monitoring the mass signal at nominal mass 798. The internal lock mass function of the Orbitrap instrument was used for automatic calibration during imaging measurements, using the known matrix-related ion signals at m/z = 137.0233, m/z = 444.0925 and m/z = 716.1246.
(5S,8S,10Ar)-N-benzhydryl-5-((S)-2-(methylamino)propanamido)-3-(3-methylbutanoyl)-6-oxodecahydropyrrolo[1,2-a][1,5]diazocine-8-carboxamide Formula: C32H43N5O4 (561.3315) Adducts: [M+H]+ (Ppm: 7)	Rattus norvegicus (Epididymis)	epik_dhb_head_ito08_47 Resolution: 17μm, 301x111 Description
Apomine Formula: C28H52O7P2 (562.3188) Adducts: [M-H2O+NH4]+ (Ppm: 18.6)	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.

Metabolite

Species

Sample

Tandutinib

Formula: C31H42N6O4 (562.3267)
Adducts: [M-H2O+NH4]+ (Ppm: 15.6)

Mus musculus (Urinary bladder)

HR2MSI_mouse_urinary_bladder - S096

Resolution: 10μm, 260x134

Description

Mass spectrometry imaging of phospholipids in mouse urinary bladder (imzML dataset)
The spatial distribution of phospholipids in a tissue section of mouse urinary bladder was analyzed by MALDI MS imaging at 10 micrometer pixel size with high mass resolution (using an LTQ Orbitrap mass spectrometer).

R, ö, mpp A, Guenther S, Schober Y, Schulz O, Takats Z, Kummer W, Spengler B, Histology by mass spectrometry: label-free tissue characterization obtained from high-accuracy bioanalytical imaging. Angew Chem Int Ed Engl, 49(22):3834-8(2010)

Fig. S2: Single ion images of compounds shown in Fig. 1A-B : (upper left to lower right) m/z = 743.5482 (unknown), m/z = 741.5307 (SM (16:0), [M+K]+), m/z = 798.5410 (PC (34:1), [M+K]+), m/z = 616.1767 (heme b, M+), m/z = 772.5253 (PC (32:0), [M+K]+).

Stability of determined mass values was in the range of +/- 1 ppm over 22 hours of measurement (Fig. S4), with a standard deviation of 0.56 ppm. Accuracy data were obtained during tissue scanning experiments by monitoring the mass signal at nominal mass 798. The internal lock mass function of the Orbitrap instrument was used for automatic calibration during imaging measurements, using the known matrix-related ion signals at m/z = 137.0233, m/z = 444.0925 and m/z = 716.1246.

(5S,8S,10Ar)-N-benzhydryl-5-((S)-2-(methylamino)propanamido)-3-(3-methylbutanoyl)-6-oxodecahydropyrrolo[1,2-a][1,5]diazocine-8-carboxamide

Formula: C32H43N5O4 (561.3315)
Adducts: [M+H]+ (Ppm: 7)

Rattus norvegicus (Epididymis)

epik_dhb_head_ito08_47

Resolution: 17μm, 301x111

Description

Apomine

Formula: C28H52O7P2 (562.3188)
Adducts: [M-H2O+NH4]+ (Ppm: 18.6)

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.