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 6 Reference Ions Near m/z 552.2723
NovoCell ID m/z Mass Window Metabolite Ranking Anatomy Context
MSI_000043892 Reliable 552.2743 552.274 ~ 552.2749
MzDiff: 3.5 ppm
B-Raf inhibitor (BioDeep_00000176407)
Formula: C29H31F3N6O2 (552.246)
13.91 (70%) Homo sapiens
[UBERON:0001043] esophagus
MSI_000056778 Unreliable 552.2732 552.2731 ~ 552.2733
MzDiff: 0.7 ppm
B-Raf inhibitor (BioDeep_00000176407)
Formula: C29H31F3N6O2 (552.246)
4.87 (100%) Homo sapiens
[UBERON:0001043] esophagus
MSI_000051765 Unreliable 552.278 552.278 ~ 552.278
MzDiff: none
Isepamicin (BioDeep_00000036548)
Formula: C22H43N5O12 (569.2908)
2.47 (100%) Homo sapiens
[UBERON:0001052] rectum
MSI_000065669 Unreliable 552.2729 552.2729 ~ 552.2729
MzDiff: none
B-Raf inhibitor (BioDeep_00000176407)
Formula: C29H31F3N6O2 (552.246)
1.19 (100%) Homo sapiens
[UBERON:0001155] colon
MSI_000026013 Unreliable 552.2696 552.2696 ~ 552.2696
MzDiff: none
B-Raf inhibitor (BioDeep_00000176407)
Formula: C29H31F3N6O2 (552.246)
1.95 (100%) Mus musculus
[UBERON:0000913] interstitial fluid
MSI_000056229 Unavailable 552.2749 552.2749 ~ 552.2749
MzDiff: none
Haloperidol decanoate (BioDeep_00000179672)
Formula: C31H41ClFNO3 (529.2759)
-0.58 (100%) Homo sapiens
[UBERON:0007779] transudate

Found 23 Sample Hits
Metabolite Species Sample
B-Raf inhibitor

Formula: C29H31F3N6O2 (552.246)
Adducts: [M-H2O+NH4]+ (Ppm: 0.7)
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

B-Raf inhibitor

Formula: C29H31F3N6O2 (552.246)
Adducts: [M-H2O+NH4]+ (Ppm: 0.5)
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.

D-Phenylalanyl-L-2-piperidinecarbonyl-N-(4-nitro phenyl)-L-argininamide

Formula: C27H36N8O5 (552.2809)
Adducts: [M]+ (Ppm: 14.5)
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.

B-Raf inhibitor

Formula: C29H31F3N6O2 (552.246)
Adducts: [M-H2O+NH4]+ (Ppm: 8.9)
Homo sapiens (esophagus)
LNTO22_1_3
Resolution: 75μm, 121x68

Description

B-Raf inhibitor

Formula: C29H31F3N6O2 (552.246)
Adducts: [M-H2O+NH4]+ (Ppm: 4.3)
Homo sapiens (esophagus)
LNTO22_1_4
Resolution: 17μm, 82x80

Description

Endoxifen O-glucuronide

Formula: C31H37NO8 (551.2519)
Adducts: [M+H]+ (Ppm: 16.3)
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).

B-Raf inhibitor

Formula: C29H31F3N6O2 (552.246)
Adducts: [M-H2O+NH4]+ (Ppm: 7)
Homo sapiens (esophagus)
LNTO29_16_3
Resolution: 17μm, 108x107

Description

B-Raf inhibitor

Formula: C29H31F3N6O2 (552.246)
Adducts: [M-H2O+NH4]+ (Ppm: 8.9)
Homo sapiens (esophagus)
LNTO26_7_1
Resolution: 17μm, 75x74

Description

Haloperidol decanoate

Formula: C31H41ClFNO3 (529.2759)
Adducts: [M+Na]+ (Ppm: 17.7)
Homo sapiens (esophagus)
LNTO26_7_2
Resolution: 17μm, 135x101

Description

B-Raf inhibitor

Formula: C29H31F3N6O2 (552.246)
Adducts: [M-H2O+NH4]+ (Ppm: 8.5)
Homo sapiens (esophagus)
LNTO26_7_3
Resolution: 75μm, 82x88

Description

B-Raf inhibitor

Formula: C29H31F3N6O2 (552.246)
Adducts: [M-H2O+NH4]+ (Ppm: 8.7)
Homo sapiens (esophagus)
TO29T
Resolution: 75μm, 56x48

Description

B-Raf inhibitor

Formula: C29H31F3N6O2 (552.246)
Adducts: [M-H2O+NH4]+ (Ppm: 6.9)
Homo sapiens (esophagus)
TO41T
Resolution: 75μm, 69x43

Description

Haloperidol decanoate

Formula: C31H41ClFNO3 (529.2759)
Adducts: [M+Na]+ (Ppm: 17.4)
Homo sapiens (esophagus)
LNTO22_1_5
Resolution: 75μm, 135x94

Description

Haloperidol decanoate

Formula: C31H41ClFNO3 (529.2759)
Adducts: [M+Na]+ (Ppm: 16.8)
Homo sapiens (esophagus)
LNTO22_1_7
Resolution: 75μm, 69x54

Description

B-Raf inhibitor

Formula: C29H31F3N6O2 (552.246)
Adducts: [M-H2O+NH4]+ (Ppm: 8.5)
Homo sapiens (esophagus)
LNTO22_1_8
Resolution: 75μm, 69x61

Description

B-Raf inhibitor

Formula: C29H31F3N6O2 (552.246)
Adducts: [M-H2O+NH4]+ (Ppm: 8.5)
Homo sapiens (esophagus)
LNTO22_2_1
Resolution: 75μm, 89x88

Description

Haloperidol decanoate

Formula: C31H41ClFNO3 (529.2759)
Adducts: [M+Na]+ (Ppm: 17)
Homo sapiens (esophagus)
LNTO22_2_2
Resolution: 75μm, 135x94

Description

B-Raf inhibitor

Formula: C29H31F3N6O2 (552.246)
Adducts: [M-H2O+NH4]+ (Ppm: 8.9)
Homo sapiens (esophagus)
LNTO26_16_1
Resolution: 75μm, 95x88

Description

B-Raf inhibitor

Formula: C29H31F3N6O2 (552.246)
Adducts: [M-H2O+NH4]+ (Ppm: 7)
Homo sapiens (esophagus)
LNTO29_18_2
Resolution: 75μm, 62x68

Description

B-Raf inhibitor

Formula: C29H31F3N6O2 (552.246)
Adducts: [M-H2O+NH4]+ (Ppm: 7.2)
Homo sapiens (esophagus)
LNTO30_7_2
Resolution: 75μm, 82x68

Description

B-Raf inhibitor

Formula: C29H31F3N6O2 (552.246)
Adducts: [M-H2O+NH4]+ (Ppm: 6.7)
Homo sapiens (colorectal adenocarcinoma)
240TopL, 210TopR, 230BottomL, 220BottomR-centroid
Resolution: 50μm, 142x141

Description

B-Raf inhibitor

Formula: C29H31F3N6O2 (552.246)
Adducts: [M-H2O+NH4]+ (Ppm: 6.5)
Homo sapiens (colorectal adenocarcinoma)
160TopL,130TopR,150BottomL,140BottomR-centroid
Resolution: 50μm, 142x136

Description

B-Raf inhibitor

Formula: C29H31F3N6O2 (552.246)
Adducts: [M-H2O+NH4]+ (Ppm: 7.2)
Homo sapiens (colorectal adenocarcinoma)
120TopL, 90TopR, 110BottomL, 100BottomR-centroid
Resolution: 50μm, 132x136

Description