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 9 Reference Ions Near m/z 881.52
NovoCell ID m/z Mass Window Metabolite Ranking Anatomy Context
MSI_000043205 Reliable 881.5205 881.52 ~ 881.5209
MzDiff: 3.7 ppm
Maduramicin (BioDeep_00000025276)
Formula: C47H80O17 (916.5395)
7.55 (65%) Homo sapiens
[UBERON:0001043] esophagus
MSI_000043418 Reliable 881.5205 881.52 ~ 881.5209
MzDiff: 3.7 ppm
Maduramicin (BioDeep_00000025276)
Formula: C47H80O17 (916.5395)
7.55 (65%) Homo sapiens
[UBERON:0001043] esophagus
MSI_000056759 Unreliable 881.5187 881.5185 ~ 881.5188
MzDiff: 1.2 ppm
PI(16:0/22:6(5Z,7Z,10Z,13Z,16Z,19Z)-OH(4)) (BioDeep_00000201100)
Formula: C47H79O14P (898.5207)
4.86 (75%) Homo sapiens
[UBERON:0001043] esophagus
MSI_000047388 Unreliable 881.5254 881.5254 ~ 881.5254
MzDiff: none
Maduramicin (BioDeep_00000025276)
Formula: C47H80O17 (916.5395)
2.33 (100%) Homo sapiens
[UBERON:0013067] colorectal mucosa
MSI_000047493 Unreliable 881.5156 881.5156 ~ 881.5156
MzDiff: none
PI(18:0/PGJ2) (BioDeep_00000201368)
Formula: C47H81O15P (916.5313)
2.27 (100%) Homo sapiens
[UBERON:0013067] colorectal mucosa
MSI_000051806 Unreliable 881.5137 881.5137 ~ 881.5137
MzDiff: none
PI(16:0/5-iso PGF2VI) (BioDeep_00000201068)
Formula: C43H77O16P (880.4949)
2.44 (100%) Homo sapiens
[UBERON:0001052] rectum
MSI_000065523 Unreliable 881.5193 881.5193 ~ 881.5193
MzDiff: none
PI(16:0/22:6(5Z,7Z,10Z,13Z,16Z,19Z)-OH(4)) (BioDeep_00000201100)
Formula: C47H79O14P (898.5207)
1.83 (100%) Homo sapiens
[UBERON:0001155] colon
MSI_000027089 Unreliable 881.5169 881.5169 ~ 881.5169
MzDiff: none
Maduramicin (BioDeep_00000025276)
Formula: C47H80O17 (916.5395)
1.77 (100%) Mus musculus
[UBERON:0002048] lung
MSI_000057475 Unreliable 881.5185 881.5185 ~ 881.5185
MzDiff: none
PI(16:0/22:6(5Z,7Z,10Z,13Z,16Z,19Z)-OH(4)) (BioDeep_00000201100)
Formula: C47H79O14P (898.5207)
0.93 (100%) Homo sapiens
[UBERON:0007779] transudate

Found 29 Sample Hits
Metabolite Species Sample
Maduramicin

Formula: C47H80O17 (916.5395)
Adducts: [M+H-2H2O]+ (Ppm: 12)
Mus musculus (Lung)
image1
Resolution: 40μm, 187x165

Description

Fig. 2 MALDI-MSI data from the same mouse lung tissue analyzed in Fig. 1. A: Optical image of the post-MSI, H&E-stained tissue section. B–D, F–G: Ion images of (B) m/z 796.6855 ([U13C-DPPC+Na]+), (C) m/z 756.5514 ([PC32:0+Na]+), (D) m/z 765.6079 ([D9-PC32:0+Na]+), (F) m/z 754.5359 ([PC32:1+Na]+), and (G) m/z 763.5923 ([D9-PC32:1+Na]+). E, H: Ratio images of (E) [D9-PC32:0+Na]+:[PC32:0+Na]+ and (H) [D9-PC32:1+Na]+:[PC32:1+Na]+. Part-per-million (ppm) mass errors are indicated in parentheses. All images were visualized using total-ion-current normalization and using hotspot removal (high quantile = 99%). DPPC = PC16:0/16:0. U13C-DPPC, universally 13C-labeled dipalmitoyl PC; PC, phosphatidylcholine; MSI, mass spectrometry imaging; H&E, hematoxylin and eosin. Fig 1-3, Fig S1-S3, S5

PGP(18:0/20:3(5Z,8Z,11Z))

Formula: C44H82O13P2 (880.523)
Adducts: [M+H]+ (Ppm: 14.1)
Mus musculus (Lung)
image3
Resolution: 40μm, 146x190

Description

Fig. 4 MALDI-MSI data of mouse lung tissue after administration with D9-choline and U13C-DPPC–containing Poractant alfa surfactant (labels administered 12 h prior to tissue collection). Ion images of (A) m/z 796.6856 ([U13C-DPPC+Na]+), (B) m/z 756.5154 [PC32:0+Na]+), and (C) m/z 765.6079 ([D9-PC32:0+Na]+). D: Overlay image of [U13C-PC32:0+Na]+ (red) and [D9-PC32:0+Na]+ (green). Part-per-million (ppm) mass errors are indicated in parentheses. All images were visualized using total-ion-current normalization and using hotspot removal (high quantile = 99%). DPPC = PC16:0/16:0. MSI, mass spectrometry imaging; PC, phosphatidylcholine; U13C-DPPC, universally 13C-labeled dipalmitoyl PC.

Maduramicin

Formula: C47H80O17 (916.5395)
Adducts: [M+H-2H2O]+ (Ppm: 9.9)
Mus musculus (Lung)
image4
Resolution: 40μm, 162x156

Description

Fig 6c Fig. 6 MALDI-MSI of U13C-PC16:0/16:0 acyl chain remodeling. A: Averaged MALDI mass spectrum from lung tissue collected from mice euthanized 12 h after administration of D9-choline and U13C-DPPC–containing Poractant alfa surfactant. The ion at m/z 828.6321 is assigned as the [M+Na]+ ion of 13C24-PC16:0_20:4 formed by acyl remodeling of U13C-PC16:0/16:0. The “NL” value refers to the intensity of the base peak in the full range MS1 spectrum. B: MS/MS spectrum of precursor ions at m/z 828.5 ± 0.5 with fragment ions originating from [13C24-PC16:0_20:4+Na]+ annotated. Part-per-million (ppm) mass errors are provided in parentheses. C, D: MALDI-MSI data of [U13C-DPPC+Na]+ (blue), [PC36:4+Na]+ (green) and [13C24-PC16:0_20:4+Na]+ (red) in lung tissue collected from mice (C) 12 h and (D) 18 h after label administration. All images were visualized using total-ion-current normalization and hotspot removal (high quantile = 99%). MS/MS, tandem mass spectrometry; MSI, mass spectrometry imaging; PC, phosphatidylcholine; U13C-DPPC, universally 13C-labeled dipalmitoyl PC.

Maduramicin

Formula: C47H80O17 (916.5395)
Adducts: [M+H-2H2O]+ (Ppm: 6.2)
Homo sapiens (esophagus)
LNTO22_1_3
Resolution: 75μm, 121x68

Description

PI(16:0/22:6(5Z,7Z,10Z,13Z,16Z,19Z)-OH(4))

Formula: C47H79O14P (898.5207)
Adducts: [M+H-H2O]+ (Ppm: 2)
Homo sapiens (esophagus)
LNTO29_16_2
Resolution: 17μm, 95x101

Description

Maduramicin

Formula: C47H80O17 (916.5395)
Adducts: [M+H-2H2O]+ (Ppm: 5.4)
Homo sapiens (esophagus)
LNTO22_1_9
Resolution: 75μm, 89x74

Description

PI(16:0/22:6(5Z,7Z,10Z,13Z,16Z,19Z)-OH(4))

Formula: C47H79O14P (898.5207)
Adducts: [M+H-H2O]+ (Ppm: 1.3)
Homo sapiens (esophagus)
LNTO30_8M_1
Resolution: 17μm, 69x54

Description

PI(18:0/PGJ2)

Formula: C47H81O15P (916.5313)
Adducts: [M+H-2H2O]+ (Ppm: 2.1)
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).

Maduramicin

Formula: C47H80O17 (916.5395)
Adducts: [M+H-2H2O]+ (Ppm: 1.6)
Homo sapiens (colorectal adenocarcinoma)
520TopL, 490TopR, 510BottomL, 500BottomR-profile
Resolution: 17μm, 147x131

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).

PI(16:0/22:6(5Z,7Z,10Z,13Z,16Z,19Z)-OH(4))

Formula: C47H79O14P (898.5207)
Adducts: [M+H-H2O]+ (Ppm: 1.2)
Homo sapiens (esophagus)
LNTO29_16_3
Resolution: 17μm, 108x107

Description

Maduramicin

Formula: C47H80O17 (916.5395)
Adducts: [M+H-2H2O]+ (Ppm: 5.6)
Homo sapiens (esophagus)
LNTO26_7_1
Resolution: 17μm, 75x74

Description

PI(16:0/22:6(5Z,7Z,10Z,13Z,16Z,19Z)-OH(4))

Formula: C47H79O14P (898.5207)
Adducts: [M+H-H2O]+ (Ppm: 2.8)
Homo sapiens (esophagus)
LNTO26_7_3
Resolution: 75μm, 82x88

Description

PGP(18:0/20:3(5Z,8Z,11Z))

Formula: C44H82O13P2 (880.523)
Adducts: [M+H]+ (Ppm: 11.7)
Homo sapiens (esophagus)
TO29T
Resolution: 75μm, 56x48

Description

PI(16:0/22:6(5Z,7Z,10Z,13Z,16Z,19Z)-OH(4))

Formula: C47H79O14P (898.5207)
Adducts: [M+H-H2O]+ (Ppm: 1.6)
Homo sapiens (esophagus)
TO41T
Resolution: 75μm, 69x43

Description

PI(16:0/22:6(5Z,7Z,10Z,13Z,16Z,19Z)-OH(4))

Formula: C47H79O14P (898.5207)
Adducts: [M+H-H2O]+ (Ppm: 2.5)
Homo sapiens (esophagus)
LNTO30_8M_5
Resolution: 75μm, 56x54

Description

PI(16:0/22:6(5Z,7Z,10Z,13Z,16Z,19Z)-OH(4))

Formula: C47H79O14P (898.5207)
Adducts: [M+H-H2O]+ (Ppm: 1.9)
Homo sapiens (esophagus)
LNTO30_17_2
Resolution: 75μm, 82x54

Description

Maduramicin

Formula: C47H80O17 (916.5395)
Adducts: [M+H-2H2O]+ (Ppm: 5.5)
Homo sapiens (esophagus)
LNTO22_1_5
Resolution: 75μm, 135x94

Description

PI(16:0/22:6(5Z,7Z,10Z,13Z,16Z,19Z)-OH(4))

Formula: C47H79O14P (898.5207)
Adducts: [M+H-H2O]+ (Ppm: 3.3)
Homo sapiens (esophagus)
LNTO22_1_7
Resolution: 75μm, 69x54

Description

Melilotoside C

Formula: C47H78O16 (898.529)
Adducts: [M+H-H2O]+ (Ppm: 6.2)
Homo sapiens (esophagus)
LNTO22_1_8
Resolution: 75μm, 69x61

Description

PI(16:0/22:6(5Z,7Z,10Z,13Z,16Z,19Z)-OH(4))

Formula: C47H79O14P (898.5207)
Adducts: [M+H-H2O]+ (Ppm: 2.5)
Homo sapiens (esophagus)
LNTO22_2_1
Resolution: 75μm, 89x88

Description

Maduramicin

Formula: C47H80O17 (916.5395)
Adducts: [M+H-2H2O]+ (Ppm: 5.4)
Homo sapiens (esophagus)
LNTO22_2_2
Resolution: 75μm, 135x94

Description

PI(16:0/22:6(5Z,7Z,10Z,13Z,16Z,19Z)-OH(4))

Formula: C47H79O14P (898.5207)
Adducts: [M+H-H2O]+ (Ppm: 3.1)
Homo sapiens (esophagus)
LNTO26_16_1
Resolution: 75μm, 95x88

Description

PGP(18:0/20:3(5Z,8Z,11Z))

Formula: C44H82O13P2 (880.523)
Adducts: [M+H]+ (Ppm: 13.1)
Homo sapiens (esophagus)
LNTO29_18_2
Resolution: 75μm, 62x68

Description

PI(16:0/22:6(5Z,7Z,10Z,13Z,16Z,19Z)-OH(4))

Formula: C47H79O14P (898.5207)
Adducts: [M+H-H2O]+ (Ppm: 2.5)
Homo sapiens (esophagus)
LNTO30_7_1
Resolution: 75μm, 69x68

Description

PI(16:0/22:6(5Z,7Z,10Z,13Z,16Z,19Z)-OH(4))

Formula: C47H79O14P (898.5207)
Adducts: [M+H-H2O]+ (Ppm: 2)
Homo sapiens (esophagus)
LNTO30_7_2
Resolution: 75μm, 82x68

Description

PGP(18:0/20:3(5Z,8Z,11Z))

Formula: C44H82O13P2 (880.523)
Adducts: [M+H]+ (Ppm: 13.2)
Homo sapiens (colorectal adenocarcinoma)
240TopL, 210TopR, 230BottomL, 220BottomR-centroid
Resolution: 50μm, 142x141

Description

PI(16:0/22:6(5Z,7Z,10Z,13Z,16Z,19Z)-OH(4))

Formula: C47H79O14P (898.5207)
Adducts: [M+H-H2O]+ (Ppm: 2.1)
Homo sapiens (colorectal adenocarcinoma)
200TopL, 170TopR, 190BottomL, 180BottomR-centroid
Resolution: 50μm, 132x126

Description

PI(16:0/22:6(5Z,7Z,10Z,13Z,16Z,19Z)-OH(4))

Formula: C47H79O14P (898.5207)
Adducts: [M+H-H2O]+ (Ppm: 1)
Homo sapiens (colorectal adenocarcinoma)
160TopL,130TopR,150BottomL,140BottomR-centroid
Resolution: 50μm, 142x136

Description

PGP(18:0/20:3(5Z,8Z,11Z))

Formula: C44H82O13P2 (880.523)
Adducts: [M+H]+ (Ppm: 12.9)
Homo sapiens (colorectal adenocarcinoma)
120TopL, 90TopR, 110BottomL, 100BottomR-centroid
Resolution: 50μm, 132x136

Description