M/Z: 844.4501

Hit 1 annotations: 5-hydroxy-n-[6,13,16,21-tetrahydroxy-2-(1-hydroxyethyl)-5-[(4-methoxyphenyl)methyl]-4,11-dimethyl-15-(2-methylpropyl)-3,9,22-trioxo-8-(sec-butyl)-10-oxa-1,4,7,14,17-pentaazabicyclo[16.3.1]docosa-6,13,16-trien-12-yl]-3,4-dihydro-2h-pyrrole-2-carboximidic acid_[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 7 Reference Ions Near m/z 844.4501

NovoCell ID	m/z	Mass Window	Metabolite	Ranking	Anatomy Context
MSI_000064699 Reliable	844.4533	844.4533 ~ 844.4533 MzDiff: `none`	Not Annotated	(%)	Homo sapiens [UBERON:0001264] pancreas
MSI_000009104 Unreliable	844.4409	844.4409 ~ 844.4409 MzDiff: `none`	Not Annotated	3.08 (%)	Mus musculus [UBERON:0004645] urinary bladder urothelium
MSI_000009111 Unreliable	844.4501	844.4501 ~ 844.4501 MzDiff: `none`	5-hydroxy-n-[6,13,16,21-tetrahydroxy-2-(1-hydroxyethyl)-5-[(4-methoxyphenyl)methyl]-4,11-dimethyl-15-(2-methylpropyl)-3,9,22-trioxo-8-(sec-butyl)-10-oxa-1,4,7,14,17-pentaazabicyclo[16.3.1]docosa-6,13,16-trien-12-yl]-3,4-dihydro-2h-pyrrole-2-carboximidic acid (BioDeep_00002271225) Formula: C41H61N7O12 (843.4378)	3.07 (100%)	Mus musculus [UBERON:0004645] urinary bladder urothelium
MSI_000009107 Unreliable	844.4594	844.4594 ~ 844.4594 MzDiff: `none`	Tubulysin A (BioDeep_00000010847) Formula: C43H65N5O10S (843.4452)	3.08 (100%)	Mus musculus [UBERON:0004645] urinary bladder urothelium
MSI_000000746 Unavailable	844.4409	844.4409 ~ 844.4409 MzDiff: `none`	Not Annotated	-0.58 (%)	Mus musculus [CL:0000066] epithelial cell
MSI_000000762 Unavailable	844.4501	844.4501 ~ 844.4501 MzDiff: `none`	5-hydroxy-n-[6,13,16,21-tetrahydroxy-2-(1-hydroxyethyl)-5-[(4-methoxyphenyl)methyl]-4,11-dimethyl-15-(2-methylpropyl)-3,9,22-trioxo-8-(sec-butyl)-10-oxa-1,4,7,14,17-pentaazabicyclo[16.3.1]docosa-6,13,16-trien-12-yl]-3,4-dihydro-2h-pyrrole-2-carboximidic acid (BioDeep_00002271225) Formula: C41H61N7O12 (843.4378)	-0.58 (100%)	Mus musculus [CL:0000066] epithelial cell
MSI_000000757 Unavailable	844.4594	844.4594 ~ 844.4594 MzDiff: `none`	Tubulysin A (BioDeep_00000010847) Formula: C43H65N5O10S (843.4452)	-0.58 (100%)	Mus musculus [CL:0000066] epithelial cell

Found 2 Sample Hits

Metabolite	Species	Sample
5-hydroxy-n-[6,13,16,21-tetrahydroxy-2-(1-hydroxyethyl)-5-[(4-methoxyphenyl)methyl]-4,11-dimethyl-15-(2-methylpropyl)-3,9,22-trioxo-8-(sec-butyl)-10-oxa-1,4,7,14,17-pentaazabicyclo[16.3.1]docosa-6,13,16-trien-12-yl]-3,4-dihydro-2h-pyrrole-2-carboximidic acid Formula: C41H61N7O12 (843.4378) Adducts: [M+H]+ (Ppm: 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.
m/z_844.4533 Formula: - (n/a) Adducts: (Ppm: )	Homo sapiens (Pancreas)	tma6 Resolution: 17μm, 368x255 Description Sample information Organism: Homo sapiens (human) Organism part: Pancreas Condition: N/A Sample preparation Sample stabilisation: Paraformaldehyde fixed Tissue modification: None MALDI matrix: CHCA MALDI matrix application: quantification Solvent: none MS analysis Polarity: Positive Ionisation source: MALDI Analyzer: timsTOF fleX Pixel size: 0.1μm × 0.1μm Annotation settings m/z tolerance (ppm): 3 Analysis version: Original MSM Pixel count: 43035 Imzml file size: 94.45 MB Ibd file size: 2.41 GB

Metabolite

Species

Sample

5-hydroxy-n-[6,13,16,21-tetrahydroxy-2-(1-hydroxyethyl)-5-[(4-methoxyphenyl)methyl]-4,11-dimethyl-15-(2-methylpropyl)-3,9,22-trioxo-8-(sec-butyl)-10-oxa-1,4,7,14,17-pentaazabicyclo[16.3.1]docosa-6,13,16-trien-12-yl]-3,4-dihydro-2h-pyrrole-2-carboximidic acid

Formula: C41H61N7O12 (843.4378)
Adducts: [M+H]+ (Ppm: 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.

m/z_844.4533

Formula: - (n/a)
Adducts: (Ppm: )

Homo sapiens (Pancreas)

tma6

Resolution: 17μm, 368x255

Description

Sample information Organism: Homo sapiens (human) Organism part: Pancreas Condition: N/A Sample preparation Sample stabilisation: Paraformaldehyde fixed Tissue modification: None MALDI matrix: CHCA MALDI matrix application: quantification Solvent: none MS analysis Polarity: Positive Ionisation source: MALDI Analyzer: timsTOF fleX Pixel size: 0.1μm × 0.1μm Annotation settings m/z tolerance (ppm): 3 Analysis version: Original MSM Pixel count: 43035 Imzml file size: 94.45 MB Ibd file size: 2.41 GB