| SpectraBase Compound ID | 3fPrbE30sxN |
|---|---|
| InChI | InChI=1S/C63H102O5/c1-4-7-10-13-16-19-22-25-28-30-32-33-36-38-41-44-47-50-53-56-62(64)67-60-61(68-63(65)57-54-51-48-45-42-39-35-27-24-21-18-15-12-9-6-3)59-66-58-55-52-49-46-43-40-37-34-31-29-26-23-20-17-14-11-8-5-2/h7,9-10,12,16,18-19,21,25,27-28,32-33,35,38,41-42,45,47,50-51,54,61H,4-6,8,11,13-15,17,20,22-24,26,29-31,34,36-37,39-40,43-44,46,48-49,52-53,55-60H2,1-3H3/b10-7-,12-9-,19-16-,21-18-,28-25-,33-32-,35-27-,41-38-,45-42-,50-47-,54-51- |
| InChIKey | PFNBMGBPFZFDRL-OCGKYERGNA-N |
| Mol Weight | 939.5 g/mol |
| Molecular Formula | C63H102O5 |
| Exact Mass | 938.772726 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | 5vPkwHArvJO |
|---|---|
| Name | TG O-20:0_18:5_22:6 |
| Classification | Glycerolipids [GL] |
| Comments | Ether-linked triacylglycerol |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 938.772726379 u |
| Formula | C63H102O5 |
| InChI | InChI=1S/C63H102O5/c1-4-7-10-13-16-19-22-25-28-30-32-33-36-38-41-44-47-50-53-56-62(64)67-60-61(68-63(65)57-54-51-48-45-42-39-35-27-24-21-18-15-12-9-6-3)59-66-58-55-52-49-46-43-40-37-34-31-29-26-23-20-17-14-11-8-5-2/h7,9-10,12,16,18-19,21,25,27-28,32-33,35,38,41-42,45,47,50-51,54,61H,4-6,8,11,13-15,17,20,22-24,26,29-31,34,36-37,39-40,43-44,46,48-49,52-53,55-60H2,1-3H3/b10-7-,12-9-,19-16-,21-18-,28-25-,33-32-,35-27-,41-38-,45-42-,50-47-,54-51- |
| InChIKey | PFNBMGBPFZFDRL-OCGKYERGNA-N |
| Ion Polarity | P |
| Literature Reference | Tsugawa, H.; Ikeda, K.; Takahashi, M.; Satoh, A.; Mori, Y.; Uchino, H.; Okahashi, N.; Yamada, Y.; Tada, I.; Bonini, P.; Higashi, Y.; Okazaki, Y.; Zhou, Z.; Zhu, Z.-J.; Koelmel, J.; Cajka, T.; Fiehn, O.; Saito, K.; Arita, M.; Arita, M. A Lipidome Atlas in MS-DIAL 4. Nature Biotechnology 2020, 38 (10), 1159–1163. |
| Literature Reference DOI | https://doi.org/10.1038/s41587-020-0531-2 |
| Precursor Ion | [M+NH4]+ |
| SMILES | CCCCCCCCCCCCCCCCCCCCOCC(COC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC |
| Sample Comments | theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |