M/Z: 686.5623

Hit 1 annotations: 4-{[1,3-Bis(hexadecanoyloxy)propan-2-yl]oxy}-4-oxobutanoic acid_[M+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 8 Reference Ions Near m/z 686.5623

NovoCell ID	m/z	Mass Window	Metabolite	Ranking	Anatomy Context
MSI_000006842	686.5681	686.568 ~ 686.5682 MzDiff: `0.8 ppm`	DG(18:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z)/0:0) (BioDeep_00000028515) Formula: C43H72O5 (668.5379)	2.48 (100%)	Rattus norvegicus [UBERON:0004358] caput epididymis
MSI_000020658 Reliable	686.5681	686.568 ~ 686.5683 MzDiff: `1.2 ppm`	DG(18:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z)/0:0) (BioDeep_00000028515) Formula: C43H72O5 (668.5379)	5.29 (100%)	Rattus norvegicus [UBERON:0004360] cauda epididymis
MSI_000011294 Unreliable	686.5691	686.5691 ~ 686.5691 MzDiff: `none`	DG(18:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z)/0:0) (BioDeep_00000028515) Formula: C43H72O5 (668.5379)	1.36 (100%)	Mus musculus [UBERON:0012378] muscle layer of urinary bladder
MSI_000011295 Unreliable	686.5623	686.5623 ~ 686.5623 MzDiff: `none`	4-{[1,3-Bis(hexadecanoyloxy)propan-2-yl]oxy}-4-oxobutanoic acid (BioDeep_00000175307) Formula: C39H72O8 (668.5227)	1.33 (100%)	Mus musculus [UBERON:0012378] muscle layer of urinary bladder
MSI_000011297 Unreliable	686.5552	686.5552 ~ 686.5552 MzDiff: `none`	PE(P-18:0/16:0) (BioDeep_00000018582) Formula: C39H78NO7P (703.5516)	1.29 (100%)	Mus musculus [UBERON:0012378] muscle layer of urinary bladder
MSI_000000214 Unreliable	686.5691	686.5691 ~ 686.5691 MzDiff: `none`	DG(18:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z)/0:0) (BioDeep_00000028515) Formula: C43H72O5 (668.5379)	1.52 (100%)	Mus musculus [CL:0000066] epithelial cell
MSI_000000218 Unreliable	686.5623	686.5623 ~ 686.5623 MzDiff: `none`	4-{[1,3-Bis(hexadecanoyloxy)propan-2-yl]oxy}-4-oxobutanoic acid (BioDeep_00000175307) Formula: C39H72O8 (668.5227)	1.51 (100%)	Mus musculus [CL:0000066] epithelial cell
MSI_000000224 Unreliable	686.5552	686.5552 ~ 686.5552 MzDiff: `none`	PE(P-18:0/16:0) (BioDeep_00000018582) Formula: C39H78NO7P (703.5516)	1.45 (100%)	Mus musculus [CL:0000066] epithelial cell

Found 1 Sample Hits

Metabolite	Species	Sample
4-{[1,3-Bis(hexadecanoyloxy)propan-2-yl]oxy}-4-oxobutanoic acid Formula: C39H72O8 (668.5227) Adducts: [M+NH4]+ (Ppm: 8.4)	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.

Metabolite

Species

Sample

4-{[1,3-Bis(hexadecanoyloxy)propan-2-yl]oxy}-4-oxobutanoic acid

Formula: C39H72O8 (668.5227)
Adducts: [M+NH4]+ (Ppm: 8.4)

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.