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 15 Reference Ions Near m/z 794.5515
NovoCell ID m/z Mass Window Metabolite Ranking Anatomy Context
MSI_000043052 Reliable 794.5483 794.548 ~ 794.549
MzDiff: 4.0 ppm
PC(20:4(5Z,8Z,11Z,14Z)/20:4(5Z,8Z,11Z,14Z)) (BioDeep_00000029703)
Formula: C48H80NO8P (829.5621)
9.91 (67%) Homo sapiens
[UBERON:0001043] esophagus
MSI_000052335 Unreliable 794.544 794.544 ~ 794.544
MzDiff: none
PC(14:0/22:6(5Z,7Z,10Z,13Z,16Z,19Z)-OH(4)) (BioDeep_00000210656)
Formula: C44H76NO9P (793.5257)
2.18 (100%) Homo sapiens
[UBERON:0001052] rectum
MSI_000047127 Unreliable 794.5485 794.5485 ~ 794.5485
MzDiff: none
PC(14:0/22:6(5Z,7Z,10Z,13Z,16Z,19Z)-OH(4)) (BioDeep_00000210656)
Formula: C44H76NO9P (793.5257)
2.75 (100%) Homo sapiens
[UBERON:0013067] colorectal mucosa
MSI_000051784 Unreliable 794.5515 794.5515 ~ 794.5515
MzDiff: none
PG(a-17:0/18:1(12Z)-2OH(9,10)) (BioDeep_00000195788)
Formula: C41H79O12P (794.5309)
2.46 (100%) Homo sapiens
[UBERON:0001052] rectum
MSI_000047045 Unreliable 794.5559 794.5559 ~ 794.5559
MzDiff: none
Not Annotated 2.93 (0%) Homo sapiens
[UBERON:0013067] colorectal mucosa
MSI_000051786 Unreliable 794.5591 794.5591 ~ 794.5591
MzDiff: none
Not Annotated 2.46 (0%) Homo sapiens
[UBERON:0001052] rectum
MSI_000056717 Unreliable 794.5454 794.5452 ~ 794.5456
MzDiff: 1.7 ppm
PC(14:0/22:6(5Z,7Z,10Z,13Z,16Z,19Z)-OH(4)) (BioDeep_00000210656)
Formula: C44H76NO9P (793.5257)
2.94 (50%) Homo sapiens
[UBERON:0001043] esophagus
MSI_000065632 Unreliable 794.547 794.547 ~ 794.547
MzDiff: none
PC(14:0/22:6(5Z,7Z,10Z,13Z,16Z,19Z)-OH(4)) (BioDeep_00000210656)
Formula: C44H76NO9P (793.5257)
1.61 (100%) Homo sapiens
[UBERON:0001155] colon
MSI_000043522 Unreliable 794.5497 794.5497 ~ 794.5497
MzDiff: none
DG(19:0/LTE4/0:0) (BioDeep_00000221086)
Formula: C45H79NO8S (793.5526)
1.51 (100%) Homo sapiens
[UBERON:0001043] esophagus
MSI_000056840 Unreliable 794.5445 794.5445 ~ 794.5445
MzDiff: none
PG(a-17:0/18:1(12Z)-2OH(9,10)) (BioDeep_00000195788)
Formula: C41H79O12P (794.5309)
2.03 (100%) Homo sapiens
[UBERON:0007779] transudate
MSI_000002796 Unavailable 794.5458 794.5458 ~ 794.5458
MzDiff: none
PC(18:2/22:6) (BioDeep_00001979814)
Formula: C48H80NO8P (829.5621)
-0.44 (100%) Rattus norvegicus
[UBERON:0001950] neocortex
MSI_000003446 Unavailable 794.5458 794.5458 ~ 794.5458
MzDiff: none
PC(18:2/22:6) (BioDeep_00001979814)
Formula: C48H80NO8P (829.5621)
-0.45 (100%) Rattus norvegicus
[UBERON:0002037] cerebellum
MSI_000004733 Unreliable 794.5458 794.5458 ~ 794.5458
MzDiff: none
PC(18:2/22:6) (BioDeep_00001979814)
Formula: C48H80NO8P (829.5621)
2.38 (100%) Rattus norvegicus
[UBERON:0002298] brainstem
MSI_000005673 Unavailable 794.5458 794.5458 ~ 794.5458
MzDiff: none
PC(18:2/22:6) (BioDeep_00001979814)
Formula: C48H80NO8P (829.5621)
-0.45 (100%) Rattus norvegicus
[UBERON:0002435] striatum
MSI_000055679 Unreliable 794.547 794.547 ~ 794.547
MzDiff: none
PG(a-17:0/18:1(12Z)-2OH(9,10)) (BioDeep_00000195788)
Formula: C41H79O12P (794.5309)
1.05 (100%) Homo sapiens
[UBERON:0007779] transudate

Found 32 Sample Hits
Metabolite Species Sample
DG(19:0/LTE4/0:0)

Formula: C45H79NO8S (793.5526)
Adducts: [M+H]+ (Ppm: 0.9)
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.

PC(20:4(5Z,8Z,11Z,14Z)/20:4(5Z,8Z,11Z,14Z))

Formula: C48H80NO8P (829.5621)
Adducts: [M+H-2H2O]+ (Ppm: 13.9)
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.

PG(a-17:0/18:1(12Z)-2OH(9,10))

Formula: C41H79O12P (794.5309)
Adducts: [M-H2O+NH4]+ (Ppm: 8.9)
Homo sapiens (esophagus)
LNTO22_1_3
Resolution: 75μm, 121x68

Description

PC(14:0/22:6(5Z,7Z,10Z,13Z,16Z,19Z)-OH(4))

Formula: C44H76NO9P (793.5257)
Adducts: [M+H]+ (Ppm: 15.3)
Homo sapiens (esophagus)
LNTO22_1_4
Resolution: 17μm, 82x80

Description

PC(20:4(5Z,8Z,11Z,14Z)/20:4(5Z,8Z,11Z,14Z))

Formula: C48H80NO8P (829.5621)
Adducts: [M+H-2H2O]+ (Ppm: 1.5)
Homo sapiens (esophagus)
LNTO29_16_2
Resolution: 17μm, 95x101

Description

PC(20:4(5Z,8Z,11Z,14Z)/20:4(5Z,8Z,11Z,14Z))

Formula: C48H80NO8P (829.5621)
Adducts: [M+H-2H2O]+ (Ppm: 1.3)
Homo sapiens (esophagus)
TO42T
Resolution: 17μm, 69x81

Description

DG(19:0/LTE4/0:0)

Formula: C45H79NO8S (793.5526)
Adducts: [M+H]+ (Ppm: 12.8)
Homo sapiens (esophagus)
LNTO22_1_9
Resolution: 75μm, 89x74

Description

PC(14:0/22:6(5Z,7Z,10Z,13Z,16Z,19Z)-OH(4))

Formula: C44H76NO9P (793.5257)
Adducts: [M+H]+ (Ppm: 19.5)
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).

m/z_794.5559

Formula: - (n/a)
Adducts: (Ppm: 0)
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).

PC(20:4(5Z,8Z,11Z,14Z)/20:4(5Z,8Z,11Z,14Z))

Formula: C48H80NO8P (829.5621)
Adducts: [M+H-2H2O]+ (Ppm: 0.3)
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).

m/z_794.556

Formula: - (n/a)
Adducts: (Ppm: 0)
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).

PG(a-17:0/18:1(12Z)-2OH(9,10))

Formula: C41H79O12P (794.5309)
Adducts: [M-H2O+NH4]+ (Ppm: 3.3)
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).

PC(20:4(5Z,8Z,11Z,14Z)/20:4(5Z,8Z,11Z,14Z))

Formula: C48H80NO8P (829.5621)
Adducts: [M+H-2H2O]+ (Ppm: 2.8)
Homo sapiens (NA)
160TopL,130TopR,150BottomL,140BottomR-profile
Resolution: 17μm, 142x136

Description

PC(20:4(5Z,8Z,11Z,14Z)/20:4(5Z,8Z,11Z,14Z))

Formula: C48H80NO8P (829.5621)
Adducts: [M+H-2H2O]+ (Ppm: 1)
Homo sapiens (esophagus)
LNTO26_7_1
Resolution: 17μm, 75x74

Description

PG(a-17:0/18:1(12Z)-2OH(9,10))

Formula: C41H79O12P (794.5309)
Adducts: [M-H2O+NH4]+ (Ppm: 9)
Homo sapiens (esophagus)
LNTO26_7_2
Resolution: 17μm, 135x101

Description

PC(14:0/22:6(5Z,7Z,10Z,13Z,16Z,19Z)-OH(4))

Formula: C44H76NO9P (793.5257)
Adducts: [M+H]+ (Ppm: 18.7)
Homo sapiens (esophagus)
LNTO26_7_3
Resolution: 75μm, 82x88

Description

1,2-Di-O-palmitoyl-3-O-(6-sulfoquinovopyranosyl)glycerol

Formula: C41H78O12S (794.5214)
Adducts: [M-H2O+NH4]+ (Ppm: 1.2)
Homo sapiens (esophagus)
TO40T
Resolution: 17μm, 82x74

Description

PC(20:4(5Z,8Z,11Z,14Z)/20:4(5Z,8Z,11Z,14Z))

Formula: C48H80NO8P (829.5621)
Adducts: [M+H-2H2O]+ (Ppm: 0.6)
Homo sapiens (esophagus)
TO31T
Resolution: 75μm, 56x54

Description

PC(20:4(5Z,8Z,11Z,14Z)/20:4(5Z,8Z,11Z,14Z))

Formula: C48H80NO8P (829.5621)
Adducts: [M+H-2H2O]+ (Ppm: 0.9)
Homo sapiens (esophagus)
TO29T
Resolution: 75μm, 56x48

Description

PC(14:0/22:6(5Z,7Z,10Z,13Z,16Z,19Z)-OH(4))

Formula: C44H76NO9P (793.5257)
Adducts: [M+H]+ (Ppm: 17.8)
Homo sapiens (esophagus)
TO41T
Resolution: 75μm, 69x43

Description

PC(20:4(5Z,8Z,11Z,14Z)/20:4(5Z,8Z,11Z,14Z))

Formula: C48H80NO8P (829.5621)
Adducts: [M+H-2H2O]+ (Ppm: 0.2)
Homo sapiens (esophagus)
LNTO30_8M_5
Resolution: 75μm, 56x54

Description

PG(a-17:0/18:1(12Z)-2OH(9,10))

Formula: C41H79O12P (794.5309)
Adducts: [M-H2O+NH4]+ (Ppm: 7.7)
Homo sapiens (esophagus)
LNTO22_1_5
Resolution: 75μm, 135x94

Description

PC(14:0/22:6(5Z,7Z,10Z,13Z,16Z,19Z)-OH(4))

Formula: C44H76NO9P (793.5257)
Adducts: [M+H]+ (Ppm: 19.7)
Homo sapiens (esophagus)
LNTO22_1_7
Resolution: 75μm, 69x54

Description

PC(20:4(5Z,8Z,11Z,14Z)/20:4(5Z,8Z,11Z,14Z))

Formula: C48H80NO8P (829.5621)
Adducts: [M+H-2H2O]+ (Ppm: 0.1)
Homo sapiens (esophagus)
LNTO22_1_8
Resolution: 75μm, 69x61

Description

PG(a-17:0/18:1(12Z)-2OH(9,10))

Formula: C41H79O12P (794.5309)
Adducts: [M-H2O+NH4]+ (Ppm: 9.1)
Homo sapiens (esophagus)
LNTO22_2_1
Resolution: 75μm, 89x88

Description

PG(a-17:0/18:1(12Z)-2OH(9,10))

Formula: C41H79O12P (794.5309)
Adducts: [M-H2O+NH4]+ (Ppm: 6.4)
Homo sapiens (esophagus)
LNTO22_2_2
Resolution: 75μm, 135x94

Description

PG(a-17:0/18:1(12Z)-2OH(9,10))

Formula: C41H79O12P (794.5309)
Adducts: [M-H2O+NH4]+ (Ppm: 9.6)
Homo sapiens (esophagus)
LNTO26_16_1
Resolution: 75μm, 95x88

Description

PC(20:4(5Z,8Z,11Z,14Z)/20:4(5Z,8Z,11Z,14Z))

Formula: C48H80NO8P (829.5621)
Adducts: [M+H-2H2O]+ (Ppm: 0.2)
Homo sapiens (esophagus)
LNTO29_18_2
Resolution: 75μm, 62x68

Description

PC(14:0/22:6(5Z,7Z,10Z,13Z,16Z,19Z)-OH(4))

Formula: C44H76NO9P (793.5257)
Adducts: [M+H]+ (Ppm: 18.2)
Homo sapiens (esophagus)
LNTO30_7_2
Resolution: 75μm, 82x68

Description

PC(14:0/22:6(5Z,7Z,10Z,13Z,16Z,19Z)-OH(4))

Formula: C44H76NO9P (793.5257)
Adducts: [M+H]+ (Ppm: 18.9)
Homo sapiens (colorectal adenocarcinoma)
200TopL, 170TopR, 190BottomL, 180BottomR-centroid
Resolution: 50μm, 132x126

Description

PC(14:0/22:6(5Z,7Z,10Z,13Z,16Z,19Z)-OH(4))

Formula: C44H76NO9P (793.5257)
Adducts: [M+H]+ (Ppm: 17.6)
Homo sapiens (colorectal adenocarcinoma)
160TopL,130TopR,150BottomL,140BottomR-centroid
Resolution: 50μm, 142x136

Description

PC(14:0/22:6(5Z,7Z,10Z,13Z,16Z,19Z)-OH(4))

Formula: C44H76NO9P (793.5257)
Adducts: [M+H]+ (Ppm: 18.2)
Homo sapiens (colorectal adenocarcinoma)
120TopL, 90TopR, 110BottomL, 100BottomR-centroid
Resolution: 50μm, 132x136

Description