Biie-0246

5-Carbamimidamido-N-[2-(3,5-dioxo-1,2-diphenyl-1,2,4-triazolidin-4-yl)ethyl]-2-[(1-hydroxy-2-{1-[2-(4-{10-hydroxy-9-azatricyclo[9.4.0.0,]pentadeca-1(15),3,5,7,9,11,13-heptaen-2-yl}piperazin-1-yl)-2-oxoethyl]cyclopentyl}ethylidene)amino]pentanimidate

Formula: C49H57N11O6 (895.4493)
Chinese Name:
BioDeep ID: BioDeep_00000176684 ( View LC/MS Profile)
SMILES: NC(N)=NCCCC(NC(=O)CC1(CC(=O)N2CCN(CC2)C2C3=CC=CC=C3NC(=O)C3=CC=CC=C23)CCCC1)C(=O)NCCN1C(=O)N(N(C1=O)C1=CC=CC=C1)C1=CC=CC=C1

Found 2 Sample Hits

m/z Adducts Species Organ Scanning Sample

m/z	Adducts	Species	Organ	Scanning	Sample
896.446	[M+H]+ `PPM:11.8`	Mus musculus	Left upper arm	MALDI (CHCA)	357_l_total ion count - Limb defect imaging - Monash University Resolution: 50μm, 97x131 Description Diseased
896.4733	[M+H]+ `PPM:18.6`	Mus musculus	Lung	MALDI (DHB)	image4 - MTBLS2075 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.

896.446

[M+H]+
PPM:11.8

Mus musculus

Left upper arm

MALDI (CHCA)

357_l_total ion count - Limb defect imaging - Monash University

Resolution: 50μm, 97x131

Description

Diseased

896.4733

[M+H]+
PPM:18.6

Mus musculus

Lung

MALDI (DHB)

image4 - MTBLS2075

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.