M/Z: 534.3126

Hit 2 annotations: (3s,6r)-6-{[(2s,10r,10ar)-10-methyl-4-oxo-2-phenyl-1h,2h,3h,10ah-pyrimido[1,2-a]indol-10-yl]methyl}-3-(cyclohexylmethyl)-1,5-dihydroxy-3,6-dihydropyrazin-2-one_[M+NH4]+; 2-(2-Benzoylanilino)-3-[4-[2-[methyl(2-pyridinyl)amino]ethoxy]phenyl]propanoic acid_[M+K]+

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 10 Reference Ions Near m/z 534.3126

NovoCell ID	m/z	Mass Window	Metabolite	Ranking	Anatomy Context
MSI_000011674 Unavailable	534.3076	534.3076 ~ 534.3076 MzDiff: `none`	(3s,6r)-6-{[(2s,10r,10ar)-10-methyl-4-oxo-2-phenyl-1h,2h,3h,10ah-pyrimido[1,2-a]indol-10-yl]methyl}-3-(cyclohexylmethyl)-1,5-dihydroxy-3,6-dihydropyrazin-2-one (BioDeep_00002224743) Formula: C30H36N4O4 (516.2736)	-1.98 (100%)	Mus musculus [UBERON:0012378] muscle layer of urinary bladder
MSI_000011630 Unavailable	534.321	534.321 ~ 534.321 MzDiff: `none`	2-[(2-{2-[(1,4-dihydroxy-2-{[hydroxy(phenyl)methylidene]amino}butylidene)amino]-n-methylpropanamido}-1-hydroxy-4-methylpentylidene)amino]-3-methylpentanoic acid (BioDeep_00002088494) Formula: C27H42N4O7 (534.3053)	-1.62 (100%)	Mus musculus [UBERON:0012378] muscle layer of urinary bladder
MSI_000010316 Unavailable	534.3186	534.3185 ~ 534.3186 MzDiff: `0.7 ppm`	2-aminoethoxy([(12e)-22-hydroxy-8-methyl-6-oxo-7,25-dioxabicyclo[22.1.0]pentacos-12-en-2-yl]oxy)phosphinic acid (BioDeep_00002160537) Formula: C26H48NO8P (533.3117)	-0.76 (100%)	Bathymodiolus [UBERON:0009120] gill filament
MSI_000009271 Unreliable	534.3076	534.3076 ~ 534.3076 MzDiff: `none`	(3s,6r)-6-{[(2s,10r,10ar)-10-methyl-4-oxo-2-phenyl-1h,2h,3h,10ah-pyrimido[1,2-a]indol-10-yl]methyl}-3-(cyclohexylmethyl)-1,5-dihydroxy-3,6-dihydropyrazin-2-one (BioDeep_00002224743) Formula: C30H36N4O4 (516.2736)	1.77 (100%)	Mus musculus [UBERON:0004645] urinary bladder urothelium
MSI_000009053 Unreliable	534.3152	534.3152 ~ 534.3152 MzDiff: `none`	2-aminoethoxy([(12e)-22-hydroxy-8-methyl-6-oxo-7,25-dioxabicyclo[22.1.0]pentacos-12-en-2-yl]oxy)phosphinic acid (BioDeep_00002160537) Formula: C26H48NO8P (533.3117)	3.12 (100%)	Mus musculus [UBERON:0004645] urinary bladder urothelium
MSI_000011744 Unreliable	534.3186	534.3186 ~ 534.3186 MzDiff: `0.0 ppm`	2-aminoethoxy([(12e)-22-hydroxy-8-methyl-6-oxo-7,25-dioxabicyclo[22.1.0]pentacos-12-en-2-yl]oxy)phosphinic acid (BioDeep_00002160537) Formula: C26H48NO8P (533.3117)	2.49 (100%)	Bathymodiolus [UBERON:2000211] gill lamella
MSI_000009244 Unreliable	534.321	534.321 ~ 534.321 MzDiff: `none`	2-[(2-{2-[(1,4-dihydroxy-2-{[hydroxy(phenyl)methylidene]amino}butylidene)amino]-n-methylpropanamido}-1-hydroxy-4-methylpentylidene)amino]-3-methylpentanoic acid (BioDeep_00002088494) Formula: C27H42N4O7 (534.3053)	2.47 (100%)	Mus musculus [UBERON:0004645] urinary bladder urothelium
MSI_000000428 Unavailable	534.3076	534.3076 ~ 534.3076 MzDiff: `none`	(3s,6r)-6-{[(2s,10r,10ar)-10-methyl-4-oxo-2-phenyl-1h,2h,3h,10ah-pyrimido[1,2-a]indol-10-yl]methyl}-3-(cyclohexylmethyl)-1,5-dihydroxy-3,6-dihydropyrazin-2-one (BioDeep_00002224743) Formula: C30H36N4O4 (516.2736)	-0.04 (100%)	Mus musculus [CL:0000066] epithelial cell
MSI_000000431 Unavailable	534.3152	534.3152 ~ 534.3152 MzDiff: `none`	2-aminoethoxy([(12e)-22-hydroxy-8-methyl-6-oxo-7,25-dioxabicyclo[22.1.0]pentacos-12-en-2-yl]oxy)phosphinic acid (BioDeep_00002160537) Formula: C26H48NO8P (533.3117)	-0.06 (100%)	Mus musculus [CL:0000066] epithelial cell
MSI_000000340 Unreliable	534.321	534.321 ~ 534.321 MzDiff: `none`	2-[(2-{2-[(1,4-dihydroxy-2-{[hydroxy(phenyl)methylidene]amino}butylidene)amino]-n-methylpropanamido}-1-hydroxy-4-methylpentylidene)amino]-3-methylpentanoic acid (BioDeep_00002088494) Formula: C27H42N4O7 (534.3053)	0.65 (100%)	Mus musculus [CL:0000066] epithelial cell

Found 3 Sample Hits

Metabolite	Species	Sample
(3s,6r)-6-{[(2s,10r,10ar)-10-methyl-4-oxo-2-phenyl-1h,2h,3h,10ah-pyrimido[1,2-a]indol-10-yl]methyl}-3-(cyclohexylmethyl)-1,5-dihydroxy-3,6-dihydropyrazin-2-one Formula: C30H36N4O4 (516.2736) Adducts: [M+NH4]+ (Ppm: 0.2)	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.
2-(2-Benzoylanilino)-3-[4-[2-[methyl(2-pyridinyl)amino]ethoxy]phenyl]propanoic acid Formula: C30H29N3O4 (495.2158) Adducts: [M+K]+ (Ppm: 3.1)	Homo sapiens (colorectal adenocarcinoma)	80TopL, 50TopR, 70BottomL, 60BottomR-profile Resolution: 17μm, 137x136 Description The human colorectal adenocarcinoma sample was excised during a surgical operation performed at the Imperial College Healthcare NHS Trust. The sample and procedures were carried out in accordance with ethical approval (14/EE/0024).
2-(2-Benzoylanilino)-3-[4-[2-[methyl(2-pyridinyl)amino]ethoxy]phenyl]propanoic acid Formula: C30H29N3O4 (495.2158) Adducts: [M+K]+ (Ppm: 1.8)	Homo sapiens (colorectal adenocarcinoma)	439TopL, 409TopR, 429BottomL, 419BottomR-profile Resolution: 17μm, 157x136 Description The human colorectal adenocarcinoma sample was excised during a surgical operation performed at the Imperial College Healthcare NHS Trust. The sample and procedures were carried out in accordance with ethical approval (14/EE/0024).

Metabolite

Species

Sample

(3s,6r)-6-{[(2s,10r,10ar)-10-methyl-4-oxo-2-phenyl-1h,2h,3h,10ah-pyrimido[1,2-a]indol-10-yl]methyl}-3-(cyclohexylmethyl)-1,5-dihydroxy-3,6-dihydropyrazin-2-one

Formula: C30H36N4O4 (516.2736)
Adducts: [M+NH4]+ (Ppm: 0.2)

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.

2-(2-Benzoylanilino)-3-[4-[2-[methyl(2-pyridinyl)amino]ethoxy]phenyl]propanoic acid

Formula: C30H29N3O4 (495.2158)
Adducts: [M+K]+ (Ppm: 3.1)

Homo sapiens (colorectal adenocarcinoma)

80TopL, 50TopR, 70BottomL, 60BottomR-profile

Resolution: 17μm, 137x136

Description

The human colorectal adenocarcinoma sample was excised during a surgical operation performed at the Imperial College Healthcare NHS Trust. The sample and procedures were carried out in accordance with ethical approval (14/EE/0024).

2-(2-Benzoylanilino)-3-[4-[2-[methyl(2-pyridinyl)amino]ethoxy]phenyl]propanoic acid

Formula: C30H29N3O4 (495.2158)
Adducts: [M+K]+ (Ppm: 1.8)

Homo sapiens (colorectal adenocarcinoma)

439TopL, 409TopR, 429BottomL, 419BottomR-profile

Resolution: 17μm, 157x136

Description