M/Z: 562.1048

Hit 1 annotations: (1R,2R)-5,5-Dichloro-N-(1-cyanocyclopropyl)-2-(4-(4-(methylsulfonyl)phenyl)-1-(2,2,2-trifluoroethyl)-1H-pyrazol-3-yl)cyclohexanecarboxamide_[M-H2O+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 18 Reference Ions Near m/z 562.1048

NovoCell ID	m/z	Mass Window	Metabolite	Ranking	Anatomy Context
MSI_000011241 Unreliable	562.0974	562.0974 ~ 562.0974 MzDiff: `none`	dTDP-5-dimethyl-L-lyxose (BioDeep_00000009350) Formula: C17H28N2O15P2 (562.0965)	1.7 (100%)	Mus musculus [UBERON:0012378] muscle layer of urinary bladder
MSI_000054084 Unreliable	562.0984	562.0984 ~ 562.0986 MzDiff: `0.9 ppm`	n-(4-{[(5s,10r)-7,9-dibromo-10-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,6,8-trien-3-yl]formamido}butyl)ethoxycarboximidic acid (BioDeep_00002198103) Formula: C17H23Br2N3O6 (522.9953)	3.46 (75%)	MALDI - CHCA [NOVOCELL:BACKGROUND] blank
MSI_000011233 Unreliable	562.1048	562.1048 ~ 562.1048 MzDiff: `none`	(1R,2R)-5,5-Dichloro-N-(1-cyanocyclopropyl)-2-(4-(4-(methylsulfonyl)phenyl)-1-(2,2,2-trifluoroethyl)-1H-pyrazol-3-yl)cyclohexanecarboxamide (BioDeep_00000177335) Formula: C23H23Cl2F3N4O3S (562.082)	1.71 (100%)	Mus musculus [UBERON:0012378] muscle layer of urinary bladder
MSI_000010478 Unavailable	562.0982	562.0982 ~ 562.0982 MzDiff: `0.1 ppm`	Eumelanins (BioDeep_00000178947) Formula: C23H20N4O8S2 (544.0723)	-1.54 (67%)	Bathymodiolus [UBERON:0009120] gill filament
MSI_000009377 Unavailable	562.0974	562.0974 ~ 562.0974 MzDiff: `none`	dTDP-5-dimethyl-L-lyxose (BioDeep_00000009350) Formula: C17H28N2O15P2 (562.0965)	-0.23 (100%)	Mus musculus [UBERON:0004645] urinary bladder urothelium
MSI_000012184 Unavailable	562.0982	562.0982 ~ 562.0982 MzDiff: `0.1 ppm`	Eumelanins (BioDeep_00000178947) Formula: C23H20N4O8S2 (544.0723)	-0.99 (100%)	Bathymodiolus [UBERON:2000211] gill lamella
MSI_000054734 Unreliable	562.0985	562.0985 ~ 562.0985 MzDiff: `none`	Guanoslne-5'-triphosphate disodium salt (BioDeep_00000175635) Formula: C10H16N5O14P3 (522.9907)	1.78 (100%)	MALDI - DHB [NOVOCELL:BACKGROUND] blank
MSI_000009402 Unavailable	562.1048	562.1048 ~ 562.1048 MzDiff: `none`	(1R,2R)-5,5-Dichloro-N-(1-cyanocyclopropyl)-2-(4-(4-(methylsulfonyl)phenyl)-1-(2,2,2-trifluoroethyl)-1H-pyrazol-3-yl)cyclohexanecarboxamide (BioDeep_00000177335) Formula: C23H23Cl2F3N4O3S (562.082)	-0.31 (100%)	Mus musculus [UBERON:0004645] urinary bladder urothelium
MSI_000003973 Unreliable	562.0973	562.0973 ~ 562.0973 MzDiff: `none`	Guanoslne-5'-triphosphate disodium salt (BioDeep_00000175635) Formula: C10H16N5O14P3 (522.9907)	1.24 (100%)	Homo sapiens [UBERON:0002107] liver
MSI_000000916 Unavailable	562.0974	562.0974 ~ 562.0974 MzDiff: `none`	dTDP-5-dimethyl-L-lyxose (BioDeep_00000009350) Formula: C17H28N2O15P2 (562.0965)	-0.8 (100%)	Mus musculus [CL:0000066] epithelial cell
MSI_000033591 Unreliable	562.0977	562.0977 ~ 562.0977 MzDiff: `none`	n-(4-{[(5s,10r)-7,9-dibromo-10-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,6,8-trien-3-yl]formamido}butyl)ethoxycarboximidic acid (BioDeep_00002198103) Formula: C17H23Br2N3O6 (522.9953)	1.53 (100%)	Posidonia oceanica [PO:0005352] xylem
MSI_000012729 Unavailable	562.0982	562.0982 ~ 562.0982 MzDiff: `none`	(1r,3s,4r,7r,8s,12s,13r)-3,4,7-trihydroxy-13-(2-hydroxy-3,4-dimethoxyphenyl)-18-methyl-9-oxa-14,15,16-trithia-10,18-diazatetracyclo[10.4.2.0¹,¹⁰.0³,⁸]octadec-5-ene-11,17-dione (BioDeep_00002076215) Formula: C21H24N2O9S3 (544.0644)	-0.43 (100%)	Plant [PO:0005020] vascular bundle
MSI_000014236 Unavailable	562.0982	562.0982 ~ 562.0982 MzDiff: `none`	(1r,3s,4r,7r,8s,12s,13r)-3,4,7-trihydroxy-13-(2-hydroxy-3,4-dimethoxyphenyl)-18-methyl-9-oxa-14,15,16-trithia-10,18-diazatetracyclo[10.4.2.0¹,¹⁰.0³,⁸]octadec-5-ene-11,17-dione (BioDeep_00002076215) Formula: C21H24N2O9S3 (544.0644)	-0.42 (100%)	Plant [PO:0005417] phloem
MSI_000014842 Unavailable	562.0982	562.0982 ~ 562.0982 MzDiff: `none`	(1r,3s,4r,7r,8s,12s,13r)-3,4,7-trihydroxy-13-(2-hydroxy-3,4-dimethoxyphenyl)-18-methyl-9-oxa-14,15,16-trithia-10,18-diazatetracyclo[10.4.2.0¹,¹⁰.0³,⁸]octadec-5-ene-11,17-dione (BioDeep_00002076215) Formula: C21H24N2O9S3 (544.0644)	-0.47 (100%)	Plant [PO:0006036] root epidermis
MSI_000018223 Unreliable	562.0982	562.0982 ~ 562.0982 MzDiff: `none`	(1r,3s,4r,7r,8s,12s,13r)-3,4,7-trihydroxy-13-(2-hydroxy-3,4-dimethoxyphenyl)-18-methyl-9-oxa-14,15,16-trithia-10,18-diazatetracyclo[10.4.2.0¹,¹⁰.0³,⁸]octadec-5-ene-11,17-dione (BioDeep_00002076215) Formula: C21H24N2O9S3 (544.0644)	1.79 (100%)	Plant [PO:0020124] root stele
MSI_000019845 Unavailable	562.0982	562.0982 ~ 562.0982 MzDiff: `none`	(1r,3s,4r,7r,8s,12s,13r)-3,4,7-trihydroxy-13-(2-hydroxy-3,4-dimethoxyphenyl)-18-methyl-9-oxa-14,15,16-trithia-10,18-diazatetracyclo[10.4.2.0¹,¹⁰.0³,⁸]octadec-5-ene-11,17-dione (BioDeep_00002076215) Formula: C21H24N2O9S3 (544.0644)	-0.47 (100%)	Plant [PO:0025197] stele
MSI_000040247 Unavailable	562.0984	562.0984 ~ 562.0984 MzDiff: `none`	n-(4-{[(5s,10r)-7,9-dibromo-10-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,6,8-trien-3-yl]formamido}butyl)ethoxycarboximidic acid (BioDeep_00002198103) Formula: C17H23Br2N3O6 (522.9953)	-0.1 (100%)	Posidonia oceanica [PO:0005417] phloem
MSI_000000894 Unavailable	562.1048	562.1048 ~ 562.1048 MzDiff: `none`	(1R,2R)-5,5-Dichloro-N-(1-cyanocyclopropyl)-2-(4-(4-(methylsulfonyl)phenyl)-1-(2,2,2-trifluoroethyl)-1H-pyrazol-3-yl)cyclohexanecarboxamide (BioDeep_00000177335) Formula: C23H23Cl2F3N4O3S (562.082)	-0.75 (100%)	Mus musculus [CL:0000066] epithelial cell

Found 1 Sample Hits

Metabolite	Species	Sample
(1R,2R)-5,5-Dichloro-N-(1-cyanocyclopropyl)-2-(4-(4-(methylsulfonyl)phenyl)-1-(2,2,2-trifluoroethyl)-1H-pyrazol-3-yl)cyclohexanecarboxamide Formula: C23H23Cl2F3N4O3S (562.082) Adducts: [M-H2O+NH4]+ (Ppm: 0.8)	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

(1R,2R)-5,5-Dichloro-N-(1-cyanocyclopropyl)-2-(4-(4-(methylsulfonyl)phenyl)-1-(2,2,2-trifluoroethyl)-1H-pyrazol-3-yl)cyclohexanecarboxamide

Formula: C23H23Cl2F3N4O3S (562.082)
Adducts: [M-H2O+NH4]+ (Ppm: 0.8)

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.