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 14 Reference Ions Near m/z 746.5156
NovoCell ID m/z Mass Window Metabolite Ranking Anatomy Context
MSI_000043125 Reliable 746.5153 746.515 ~ 746.5159
MzDiff: 3.9 ppm
PE(P-16:0/20:4) (BioDeep_00000031952)
Formula: C41H74NO7P (723.5203)
10.62 (60%) Homo sapiens
[UBERON:0001043] esophagus
MSI_000043835 Reliable 746.5153 746.515 ~ 746.5159
MzDiff: 3.9 ppm
PE(P-16:0/20:4) (BioDeep_00000031952)
Formula: C41H74NO7P (723.5203)
7.69 (64%) Homo sapiens
[UBERON:0001043] esophagus
MSI_000043259 Reliable 746.5146 746.5141 ~ 746.5149
MzDiff: 3.5 ppm
PE(P-16:0/20:4) (BioDeep_00000031952)
Formula: C41H74NO7P (723.5203)
7.27 (62%) Homo sapiens
[UBERON:0001043] esophagus
MSI_000046931 Unreliable 746.5088 746.5088 ~ 746.5088
MzDiff: none
PS(15:0/18:2(9Z,12Z)) (BioDeep_00000104685)
Formula: C39H72NO10P (745.4894)
3.12 (100%) Homo sapiens
[UBERON:0013067] colorectal mucosa
MSI_000046967 Unreliable 746.5156 746.5156 ~ 746.5156
MzDiff: none
2-[[2-[[(6Z,9Z,12Z)-Octadeca-6,9,12-trienoyl]amino]-6-oxo-3H-purin-9-yl]methoxy]ethyl (6Z,9Z,12Z)-octadeca-6,9,12-trienoate (BioDeep_00000175799)
Formula: C44H67N5O5 (745.5142)
3.09 (100%) Homo sapiens
[UBERON:0013067] colorectal mucosa
MSI_000047058 Unreliable 746.5224 746.5224 ~ 746.5224
MzDiff: none
PC(14:0/18:1(12Z)-O(9S,10R)) (BioDeep_00000210636)
Formula: C40H76NO9P (745.5257)
2.91 (100%) Homo sapiens
[UBERON:0013067] colorectal mucosa
MSI_000051791 Unreliable 746.5153 746.5153 ~ 746.5153
MzDiff: none
2-[[2-[[(6Z,9Z,12Z)-Octadeca-6,9,12-trienoyl]amino]-6-oxo-3H-purin-9-yl]methoxy]ethyl (6Z,9Z,12Z)-octadeca-6,9,12-trienoate (BioDeep_00000175799)
Formula: C44H67N5O5 (745.5142)
2.45 (100%) Homo sapiens
[UBERON:0001052] rectum
MSI_000051954 Unreliable 746.5221 746.5221 ~ 746.5221
MzDiff: none
PC(14:0/18:1(12Z)-O(9S,10R)) (BioDeep_00000210636)
Formula: C40H76NO9P (745.5257)
2.37 (100%) Homo sapiens
[UBERON:0001052] rectum
MSI_000052023 Unreliable 746.5084 746.5084 ~ 746.5084
MzDiff: none
PS(15:0/18:2(9Z,12Z)) (BioDeep_00000104685)
Formula: C39H72NO10P (745.4894)
2.35 (100%) Homo sapiens
[UBERON:0001052] rectum
MSI_000056708 Unreliable 746.5117 746.5115 ~ 746.5118
MzDiff: 1.5 ppm
2-[[2-[[(6Z,9Z,12Z)-Octadeca-6,9,12-trienoyl]amino]-6-oxo-3H-purin-9-yl]methoxy]ethyl (6Z,9Z,12Z)-octadeca-6,9,12-trienoate (BioDeep_00000175799)
Formula: C44H67N5O5 (745.5142)
2.94 (50%) Homo sapiens
[UBERON:0001043] esophagus
MSI_000065302 Unreliable 746.514 746.514 ~ 746.514
MzDiff: none
PE(P-16:0/20:4) (BioDeep_00000031952)
Formula: C41H74NO7P (723.5203)
2.54 (100%) Homo sapiens
[UBERON:0001155] colon
MSI_000026426 Unreliable 746.5069 746.5069 ~ 746.5069
MzDiff: none
2-[[2-[[(6Z,9Z,12Z)-Octadeca-6,9,12-trienoyl]amino]-6-oxo-3H-purin-9-yl]methoxy]ethyl (6Z,9Z,12Z)-octadeca-6,9,12-trienoate (BioDeep_00000175799)
Formula: C44H67N5O5 (745.5142)
1.79 (100%) Mus musculus
[UBERON:0002048] lung
MSI_000026984 Unreliable 746.5124 746.5124 ~ 746.5124
MzDiff: none
2-[[2-[[(6Z,9Z,12Z)-Octadeca-6,9,12-trienoyl]amino]-6-oxo-3H-purin-9-yl]methoxy]ethyl (6Z,9Z,12Z)-octadeca-6,9,12-trienoate (BioDeep_00000175799)
Formula: C44H67N5O5 (745.5142)
1.78 (100%) Mus musculus
[UBERON:0002048] lung
MSI_000056173 Unavailable 746.5162 746.5162 ~ 746.5162
MzDiff: none
PE(P-16:0/20:4) (BioDeep_00000031952)
Formula: C41H74NO7P (723.5203)
-0.57 (100%) Homo sapiens
[UBERON:0007779] transudate

Found 40 Sample Hits
Metabolite Species Sample
2-[[2-[[(6Z,9Z,12Z)-Octadeca-6,9,12-trienoyl]amino]-6-oxo-3H-purin-9-yl]methoxy]ethyl (6Z,9Z,12Z)-octadeca-6,9,12-trienoate

Formula: C44H67N5O5 (745.5142)
Adducts: [M+H]+ (Ppm: 10)
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.

Narlaprevir

Formula: C36H61N5O7S (707.4291)
Adducts: [M+K]+ (Ppm: 18.2)
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.

2-[[2-[[(6Z,9Z,12Z)-Octadeca-6,9,12-trienoyl]amino]-6-oxo-3H-purin-9-yl]methoxy]ethyl (6Z,9Z,12Z)-octadeca-6,9,12-trienoate

Formula: C44H67N5O5 (745.5142)
Adducts: [M+H]+ (Ppm: 12.1)
Mus musculus (Lung)
image5
Resolution: 40μm, 163x183

Description

Supplementary Figure S8. MALDI-MSI data of mouse lung tissue administered with D9-choline and U 13C-DPPC–containing Poractant alfa surfactant (labels administered 18 h prior to sacrifice). 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-DPPC+Na]+ (red) and [D9-PC32:0+Na]+ (green). Parts per million (ppm) mass errors are indicated in parentheses. All images were visualised using totalion-current normalisation and using hotspot removal (high quantile = 99%). DPPC = PC16:0/16:0.

2-[[2-[[(6Z,9Z,12Z)-Octadeca-6,9,12-trienoyl]amino]-6-oxo-3H-purin-9-yl]methoxy]ethyl (6Z,9Z,12Z)-octadeca-6,9,12-trienoate

Formula: C44H67N5O5 (745.5142)
Adducts: [M+H]+ (Ppm: 8.7)
Homo sapiens (esophagus)
LNTO22_1_3
Resolution: 75μm, 121x68

Description

2-[[2-[[(6Z,9Z,12Z)-Octadeca-6,9,12-trienoyl]amino]-6-oxo-3H-purin-9-yl]methoxy]ethyl (6Z,9Z,12Z)-octadeca-6,9,12-trienoate

Formula: C44H67N5O5 (745.5142)
Adducts: [M+H]+ (Ppm: 13.4)
Homo sapiens (esophagus)
LNTO22_1_4
Resolution: 17μm, 82x80

Description

PE(P-16:0/20:4)

Formula: C41H74NO7P (723.5203)
Adducts: [M+Na]+ (Ppm: 5.9)
Homo sapiens (esophagus)
LNTO29_16_2
Resolution: 17μm, 95x101

Description

PE(P-16:0/20:4)

Formula: C41H74NO7P (723.5203)
Adducts: [M+Na]+ (Ppm: 4.4)
Homo sapiens (esophagus)
TO42T
Resolution: 17μm, 69x81

Description

PE(P-16:0/20:4)

Formula: C41H74NO7P (723.5203)
Adducts: [M+Na]+ (Ppm: 8.6)
Homo sapiens (esophagus)
LNTO22_1_9
Resolution: 75μm, 89x74

Description

PE(P-16:0/20:4)

Formula: C41H74NO7P (723.5203)
Adducts: [M+Na]+ (Ppm: 5.5)
Homo sapiens (esophagus)
LNTO30_8M_1
Resolution: 17μm, 69x54

Description

PE(P-16:0/20:4)

Formula: C41H74NO7P (723.5203)
Adducts: [M+Na]+ (Ppm: 4.7)
Homo sapiens (esophagus)
TO39T
Resolution: 17μm, 69x81

Description

2-[[2-[[(6Z,9Z,12Z)-Octadeca-6,9,12-trienoyl]amino]-6-oxo-3H-purin-9-yl]methoxy]ethyl (6Z,9Z,12Z)-octadeca-6,9,12-trienoate

Formula: C44H67N5O5 (745.5142)
Adducts: [M+H]+ (Ppm: 7.9)
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-[[(6Z,9Z,12Z)-Octadeca-6,9,12-trienoyl]amino]-6-oxo-3H-purin-9-yl]methoxy]ethyl (6Z,9Z,12Z)-octadeca-6,9,12-trienoate

Formula: C44H67N5O5 (745.5142)
Adducts: [M+H]+ (Ppm: 7.6)
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).

2-[[2-[[(6Z,9Z,12Z)-Octadeca-6,9,12-trienoyl]amino]-6-oxo-3H-purin-9-yl]methoxy]ethyl (6Z,9Z,12Z)-octadeca-6,9,12-trienoate

Formula: C44H67N5O5 (745.5142)
Adducts: [M+H]+ (Ppm: 8.3)
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).

2-[[2-[[(6Z,9Z,12Z)-Octadeca-6,9,12-trienoyl]amino]-6-oxo-3H-purin-9-yl]methoxy]ethyl (6Z,9Z,12Z)-octadeca-6,9,12-trienoate

Formula: C44H67N5O5 (745.5142)
Adducts: [M+H]+ (Ppm: 9.9)
Homo sapiens (NA)
160TopL,130TopR,150BottomL,140BottomR-profile
Resolution: 17μm, 142x136

Description

PE(P-16:0/20:4)

Formula: C41H74NO7P (723.5203)
Adducts: [M+Na]+ (Ppm: 5.2)
Homo sapiens (esophagus)
LNTO29_16_3
Resolution: 17μm, 108x107

Description

PE(P-16:0/20:4)

Formula: C41H74NO7P (723.5203)
Adducts: [M+Na]+ (Ppm: 7.7)
Homo sapiens (esophagus)
LNTO26_7_1
Resolution: 17μm, 75x74

Description

PE(P-16:0/20:4)

Formula: C41H74NO7P (723.5203)
Adducts: [M+Na]+ (Ppm: 9)
Homo sapiens (esophagus)
LNTO26_7_2
Resolution: 17μm, 135x101

Description

PE(P-16:0/20:4)

Formula: C41H74NO7P (723.5203)
Adducts: [M+Na]+ (Ppm: 7.3)
Homo sapiens (esophagus)
LNTO26_7_3
Resolution: 75μm, 82x88

Description

PE(P-16:0/20:4)

Formula: C41H74NO7P (723.5203)
Adducts: [M+Na]+ (Ppm: 3.1)
Homo sapiens (esophagus)
TO40T
Resolution: 17μm, 82x74

Description

PE(P-16:0/20:4)

Formula: C41H74NO7P (723.5203)
Adducts: [M+Na]+ (Ppm: 5.4)
Homo sapiens (esophagus)
TO31T
Resolution: 75μm, 56x54

Description

PE(P-16:0/20:4)

Formula: C41H74NO7P (723.5203)
Adducts: [M+Na]+ (Ppm: 7)
Homo sapiens (esophagus)
TO29T
Resolution: 75μm, 56x48

Description

PE(P-16:0/20:4)

Formula: C41H74NO7P (723.5203)
Adducts: [M+Na]+ (Ppm: 6.5)
Homo sapiens (esophagus)
TO41T
Resolution: 75μm, 69x43

Description

PE(P-16:0/20:4)

Formula: C41H74NO7P (723.5203)
Adducts: [M+Na]+ (Ppm: 5.9)
Homo sapiens (esophagus)
LNTO30_8M_2
Resolution: 75μm, 108x68

Description

PE(P-16:0/20:4)

Formula: C41H74NO7P (723.5203)
Adducts: [M+Na]+ (Ppm: 5.6)
Homo sapiens (esophagus)
LNTO30_8M_3
Resolution: 75μm, 69x54

Description

PE(P-16:0/20:4)

Formula: C41H74NO7P (723.5203)
Adducts: [M+Na]+ (Ppm: 6.2)
Homo sapiens (esophagus)
LNTO30_8M_4
Resolution: 75μm, 62x48

Description

PE(P-16:0/20:4)

Formula: C41H74NO7P (723.5203)
Adducts: [M+Na]+ (Ppm: 6.1)
Homo sapiens (esophagus)
LNTO30_8M_5
Resolution: 75μm, 56x54

Description

PE(P-16:0/20:4)

Formula: C41H74NO7P (723.5203)
Adducts: [M+Na]+ (Ppm: 5.9)
Homo sapiens (esophagus)
LNTO30_17_2
Resolution: 75μm, 82x54

Description

PE(P-16:0/20:4)

Formula: C41H74NO7P (723.5203)
Adducts: [M+Na]+ (Ppm: 8.1)
Homo sapiens (esophagus)
LNTO22_1_5
Resolution: 75μm, 135x94

Description

2-[[2-[[(6Z,9Z,12Z)-Octadeca-6,9,12-trienoyl]amino]-6-oxo-3H-purin-9-yl]methoxy]ethyl (6Z,9Z,12Z)-octadeca-6,9,12-trienoate

Formula: C44H67N5O5 (745.5142)
Adducts: [M+H]+ (Ppm: 8.8)
Homo sapiens (esophagus)
LNTO22_1_7
Resolution: 75μm, 69x54

Description

2-[[2-[[(6Z,9Z,12Z)-Octadeca-6,9,12-trienoyl]amino]-6-oxo-3H-purin-9-yl]methoxy]ethyl (6Z,9Z,12Z)-octadeca-6,9,12-trienoate

Formula: C44H67N5O5 (745.5142)
Adducts: [M+H]+ (Ppm: 9.1)
Homo sapiens (esophagus)
LNTO22_1_8
Resolution: 75μm, 69x61

Description

PE(P-16:0/20:4)

Formula: C41H74NO7P (723.5203)
Adducts: [M+Na]+ (Ppm: 7.7)
Homo sapiens (esophagus)
LNTO22_2_1
Resolution: 75μm, 89x88

Description

2-[[2-[[(6Z,9Z,12Z)-Octadeca-6,9,12-trienoyl]amino]-6-oxo-3H-purin-9-yl]methoxy]ethyl (6Z,9Z,12Z)-octadeca-6,9,12-trienoate

Formula: C44H67N5O5 (745.5142)
Adducts: [M+H]+ (Ppm: 8.1)
Homo sapiens (esophagus)
LNTO22_2_2
Resolution: 75μm, 135x94

Description

PE(P-16:0/20:4)

Formula: C41H74NO7P (723.5203)
Adducts: [M+Na]+ (Ppm: 7.4)
Homo sapiens (esophagus)
LNTO26_16_1
Resolution: 75μm, 95x88

Description

2-[[2-[[(6Z,9Z,12Z)-Octadeca-6,9,12-trienoyl]amino]-6-oxo-3H-purin-9-yl]methoxy]ethyl (6Z,9Z,12Z)-octadeca-6,9,12-trienoate

Formula: C44H67N5O5 (745.5142)
Adducts: [M+H]+ (Ppm: 10.9)
Homo sapiens (esophagus)
LNTO29_18_2
Resolution: 75μm, 62x68

Description

PE(P-16:0/20:4)

Formula: C41H74NO7P (723.5203)
Adducts: [M+Na]+ (Ppm: 5.9)
Homo sapiens (esophagus)
LNTO30_7_1
Resolution: 75μm, 69x68

Description

PE(P-16:0/20:4)

Formula: C41H74NO7P (723.5203)
Adducts: [M+Na]+ (Ppm: 5.6)
Homo sapiens (esophagus)
LNTO30_7_2
Resolution: 75μm, 82x68

Description

PE(P-16:0/20:4)

Formula: C41H74NO7P (723.5203)
Adducts: [M+Na]+ (Ppm: 5.4)
Homo sapiens (colorectal adenocarcinoma)
240TopL, 210TopR, 230BottomL, 220BottomR-centroid
Resolution: 50μm, 142x141

Description

PE(P-16:0/20:4)

Formula: C41H74NO7P (723.5203)
Adducts: [M+Na]+ (Ppm: 6.1)
Homo sapiens (colorectal adenocarcinoma)
200TopL, 170TopR, 190BottomL, 180BottomR-centroid
Resolution: 50μm, 132x126

Description

PE(P-16:0/20:4)

Formula: C41H74NO7P (723.5203)
Adducts: [M+Na]+ (Ppm: 5.1)
Homo sapiens (colorectal adenocarcinoma)
160TopL,130TopR,150BottomL,140BottomR-centroid
Resolution: 50μm, 142x136

Description

PE(P-16:0/20:4)

Formula: C41H74NO7P (723.5203)
Adducts: [M+Na]+ (Ppm: 5.9)
Homo sapiens (colorectal adenocarcinoma)
120TopL, 90TopR, 110BottomL, 100BottomR-centroid
Resolution: 50μm, 132x136

Description