M/Z: 446.9987

Hit 1 annotations: (3r,5r)-5-bromo-3-[(1s,3s,4s)-3-bromo-4-chloro-4-methylcyclohexyl]-3,6-dihydroxy-6-methylheptan-2-one_[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 446.9987

NovoCell ID	m/z	Mass Window	Metabolite	Ranking	Anatomy Context
MSI_000011010 Unreliable	446.9987	446.9987 ~ 446.9987 MzDiff: `none`	(3r,5r)-5-bromo-3-[(1s,3s,4s)-3-bromo-4-chloro-4-methylcyclohexyl]-3,6-dihydroxy-6-methylheptan-2-one (BioDeep_00002080327) Formula: C15H25Br2ClO3 (445.9859)	2.63 (100%)	Mus musculus [UBERON:0012378] muscle layer of urinary bladder
MSI_000011115 Unreliable	447.0065	447.0065 ~ 447.0065 MzDiff: `none`	Lentinic acid (BioDeep_00000020864) Formula: C12H22N2O10S4 (482.0157)	2.05 (100%)	Mus musculus [UBERON:0012378] muscle layer of urinary bladder
MSI_000011322 Unreliable	446.9899	446.9899 ~ 446.9899 MzDiff: `none`	2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-Hexadecafluorononanoic acid (BioDeep_00000175484) Formula: C9H2F16O2 (445.9799)	1.08 (100%)	Mus musculus [UBERON:0012378] muscle layer of urinary bladder
MSI_000009386 Unavailable	447.0065	447.0065 ~ 447.0065 MzDiff: `none`	Lentinic acid (BioDeep_00000020864) Formula: C12H22N2O10S4 (482.0157)	-0.26 (100%)	Mus musculus [UBERON:0004645] urinary bladder urothelium
MSI_000009417 Unavailable	446.9899	446.9899 ~ 446.9899 MzDiff: `none`	2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-Hexadecafluorononanoic acid (BioDeep_00000175484) Formula: C9H2F16O2 (445.9799)	-0.37 (100%)	Mus musculus [UBERON:0004645] urinary bladder urothelium
MSI_000009491 Unavailable	446.9987	446.9987 ~ 446.9987 MzDiff: `none`	(3r,5r)-5-bromo-3-[(1s,3s,4s)-3-bromo-4-chloro-4-methylcyclohexyl]-3,6-dihydroxy-6-methylheptan-2-one (BioDeep_00002080327) Formula: C15H25Br2ClO3 (445.9859)	-0.54 (100%)	Mus musculus [UBERON:0004645] urinary bladder urothelium

Found 1 Sample Hits

Metabolite	Species	Sample
(3r,5r)-5-bromo-3-[(1s,3s,4s)-3-bromo-4-chloro-4-methylcyclohexyl]-3,6-dihydroxy-6-methylheptan-2-one Formula: C15H25Br2ClO3 (445.9859) Adducts: [M+H]+ (Ppm: 12.4)	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

(3r,5r)-5-bromo-3-[(1s,3s,4s)-3-bromo-4-chloro-4-methylcyclohexyl]-3,6-dihydroxy-6-methylheptan-2-one

Formula: C15H25Br2ClO3 (445.9859)
Adducts: [M+H]+ (Ppm: 12.4)

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.