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MB Sample ID: SA186005
| Local Sample ID: | CatM_Cons_3 |
| Subject ID: | SU002071 |
| Subject Type: | Insect |
| Subject Species: | Duponchelia fovealis |
Select appropriate tab below to view additional metadata details:
Combined analysis:
| Analysis ID | AN003242 | AN003243 | AN003244 | AN003245 | AN003246 | AN003247 |
|---|---|---|---|---|---|---|
| Analysis type | MS | MS | MS | MS | MS | MS |
| Chromatography type | GC | GC | Reversed phase | Reversed phase | Reversed phase | Reversed phase |
| Chromatography system | Agilent 7890A | Agilent 7890A | Waters Acquity UPLC | Waters Acquity UPLC | Waters Acquity UPLC | Waters Acquity UPLC |
| Column | Agilent DB-5 (20m x 0.18mm, 0.18um); Restek RX-T 17 (0.9m x 0.10mm, 0.10um) | Agilent DB-5 (20m x 0.18mm, 0.18um); Restek RX-T 17 (0.9m x 0.10mm, 0.10um) | Waters Acquity UPLC HSS (100 x 2.1mm, 1.7um) | Waters Acquity UPLC HSS (100 x 2.1mm, 1.7um) | Waters Acquity UPLC HSS (100 x 2.1mm, 1.7um) | Waters Acquity UPLC HSS (100 x 2.1mm, 1.7um) |
| MS Type | EI | API | ESI | ESI | ESI | ESI |
| MS instrument type | GC x GC-TOF | GC x GC-TOF | QTOF | QTOF | QTOF | QTOF |
| MS instrument name | Leco Pegasus 4D GCxGC TOF | Leco Pegasus 4D GCxGC TOF | Waters Acquity UPLC | Waters Acquity UPLC | Waters Acquity UPLC | Waters Acquity UPLC |
| Ion Mode | UNSPECIFIED | UNSPECIFIED | NEGATIVE | POSITIVE | NEGATIVE | POSITIVE |
| Units | peak area | Relative intensity | Relative intensity | Relative intensity | Relative intensity |
MS:
| MS ID: | MS003015 |
| Analysis ID: | AN003242 |
| Instrument Name: | Leco Pegasus 4D GCxGC TOF |
| Instrument Type: | GC x GC-TOF |
| MS Type: | EI |
| MS Comments: | Data from GC-MS was processed using ChromaTOF 4.32 software to conduct baseline correction, deconvolution, retention index (RI), retention time correction (RT), identification, and alignment of peaks. NIST library version 11 was used for the identification of metabolites. Only metabolites with a score of 700 or above were considered. The intensity of each metabolite was normalized by the total ion count (TIC) of each sample. Statistical analyses were performed using the MetaboAnalyst 4.0 online software (available at http://www.metaboanalyst.ca/MetaboAnalyst/) |
| Ion Mode: | UNSPECIFIED |
| Fragmentation Method: | EI |
| Ion Source Temperature: | 250 ºC |
| Ionization Energy: | 70 eV |
| Analysis Protocol File: | metabolomics_methods.pdf |
| MS ID: | MS003016 |
| Analysis ID: | AN003243 |
| Instrument Name: | Leco Pegasus 4D GCxGC TOF |
| Instrument Type: | GC x GC-TOF |
| MS Type: | API |
| MS Comments: | Data from GC-MS was processed using ChromaTOF 4.32 software to conduct baseline correction, deconvolution, retention index (RI), retention time correction (RT), identification, and alignment of peaks. NIST library version 11 was used for the identification of metabolites. Only metabolites with a score of 700 or above were considered. The intensity of each metabolite was normalized by the total ion count (TIC) of each sample. Statistical analyses were performed using the MetaboAnalyst 4.0 online software (available at http://www.metaboanalyst.ca/MetaboAnalyst/) |
| Ion Mode: | UNSPECIFIED |
| Fragmentation Method: | EI |
| Ion Source Temperature: | 250 ºC |
| Ionization Energy: | 70 eV |
| Analysis Protocol File: | metabolomics_methods.pdf |
| MS ID: | MS003017 |
| Analysis ID: | AN003244 |
| Instrument Name: | Waters Acquity UPLC |
| Instrument Type: | QTOF |
| MS Type: | ESI |
| MS Comments: | Generated data were pre-processed using MassLynx 4.1 software (Waters Corporation, MA, USA) and then analyzed using MetaboAnalyst 4.0 online software. Fragmentation was performed under the same conditions as the ionization source, using collision energies between 15 and 50 eV. The search for metabolites was performed in the Human Metabolome Database (HMDB) using a mass tolerance of up to 0.1 Da and considering the adduct of [M-H]-. The structures of the molecules were imported and underwent in silico fragmentation using ACD/MS Structure ID software suite (ACD/labs, Toronto, Canada). The fragmentation profile of each molecule proposed by the program was then compared to the fragments generated by MS/MS to accept or reject the identification of metabolites according to similarity. |
| Ion Mode: | NEGATIVE |
| Capillary Voltage: | 3 kV |
| Dry Gas Flow: | 50 L/hr |
| Source Temperature: | 150 ºC |
| Desolvation Gas Flow: | 550 L/hr. |
| Analysis Protocol File: | metabolomics_methods.pdf |
| MS ID: | MS003018 |
| Analysis ID: | AN003245 |
| Instrument Name: | Waters Acquity UPLC |
| Instrument Type: | QTOF |
| MS Type: | ESI |
| MS Comments: | Generated data were pre-processed using MassLynx 4.1 software (Waters Corporation, MA, USA) and then analyzed using MetaboAnalyst 4.0 online software. Fragmentation was performed under the same conditions as the ionization source, using collision energies between 15 and 50 eV. The search for metabolites was performed in the Human Metabolome Database (HMDB) using a mass tolerance of up to 0.1 Da and considering the adduct of [M-H]-. The structures of the molecules were imported and underwent in silico fragmentation using ACD/MS Structure ID software suite (ACD/labs, Toronto, Canada). The fragmentation profile of each molecule proposed by the program was then compared to the fragments generated by MS/MS to accept or reject the identification of metabolites according to similarity. |
| Ion Mode: | POSITIVE |
| Capillary Voltage: | 3 kV |
| Dry Gas Flow: | 50 L/hr |
| Source Temperature: | 150 ºC |
| Desolvation Gas Flow: | 550 L/hr |
| Analysis Protocol File: | metabolomics_methods.pdf |
| MS ID: | MS003019 |
| Analysis ID: | AN003246 |
| Instrument Name: | Waters Acquity UPLC |
| Instrument Type: | QTOF |
| MS Type: | ESI |
| MS Comments: | Generated data were pre-processed using MassLynx 4.1 software (Waters Corporation, MA, USA) and then analyzed using MetaboAnalyst 4.0 online software. Fragmentation was performed under the same conditions as the ionization source, using collision energies between 15 and 50 eV. The search for metabolites was performed in the Human Metabolome Database (HMDB) using a mass tolerance of up to 0.1 Da and considering the adduct of [M-H]-. The structures of the molecules were imported and underwent in silico fragmentation using ACD/MS Structure ID software suite (ACD/labs, Toronto, Canada). The fragmentation profile of each molecule proposed by the program was then compared to the fragments generated by MS/MS to accept or reject the identification of metabolites according to similarity. |
| Ion Mode: | NEGATIVE |
| Capillary Voltage: | 3 kV |
| Dry Gas Flow: | 50 L/hr |
| Source Temperature: | 150 ºC |
| Desolvation Gas Flow: | 550 L/hr |
| Analysis Protocol File: | metabolomics_methods.pdf |
| MS ID: | MS003020 |
| Analysis ID: | AN003247 |
| Instrument Name: | Waters Acquity UPLC |
| Instrument Type: | QTOF |
| MS Type: | ESI |
| MS Comments: | Generated data were pre-processed using MassLynx 4.1 software (Waters Corporation, MA, USA) and then analyzed using MetaboAnalyst 4.0 online software. Fragmentation was performed under the same conditions as the ionization source, using collision energies between 15 and 50 eV. The search for metabolites was performed in the Human Metabolome Database (HMDB) using a mass tolerance of up to 0.1 Da and considering the adduct of [M-H]-. The structures of the molecules were imported and underwent in silico fragmentation using ACD/MS Structure ID software suite (ACD/labs, Toronto, Canada). The fragmentation profile of each molecule proposed by the program was then compared to the fragments generated by MS/MS to accept or reject the identification of metabolites according to similarity. |
| Ion Mode: | POSITIVE |
| Capillary Voltage: | 3 kV |
| Dry Gas Flow: | 50 L/hr |
| Source Temperature: | 150 ºC |
| Desolvation Gas Flow: | 550 L/hr |
| Analysis Protocol File: | metabolomics_methods.pdf |
