| SpectraBase Compound ID | GMPhMDZx54y |
|---|---|
| InChI | InChI=1S/C73H128O6/c1-4-7-10-13-16-19-22-24-26-28-30-32-34-36-38-40-42-44-46-48-51-54-57-60-63-66-72(75)78-69-70(68-77-71(74)65-62-59-56-53-50-21-18-15-12-9-6-3)79-73(76)67-64-61-58-55-52-49-47-45-43-41-39-37-35-33-31-29-27-25-23-20-17-14-11-8-5-2/h7,10,16,19,24,26,30,32,36,38,42,44,48,51,70H,4-6,8-9,11-15,17-18,20-23,25,27-29,31,33-35,37,39-41,43,45-47,49-50,52-69H2,1-3H3/b10-7-,19-16-,26-24-,32-30-,38-36-,44-42-,51-48- |
| InChIKey | CFUNSLGSOBRRBP-ORFYPIRKNA-N |
| Mol Weight | 1101.8 g/mol |
| Molecular Formula | C73H128O6 |
| Exact Mass | 1100.971092 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | 5ygIbQNiUzf |
|---|---|
| Name | TG 14:0_28:0_28:7 |
| Classification | Glycerolipids [GL] |
| Comments | Triacylglyceride |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 1100.971091836 u |
| Formula | C73H128O6 |
| InChI | InChI=1S/C73H128O6/c1-4-7-10-13-16-19-22-24-26-28-30-32-34-36-38-40-42-44-46-48-51-54-57-60-63-66-72(75)78-69-70(68-77-71(74)65-62-59-56-53-50-21-18-15-12-9-6-3)79-73(76)67-64-61-58-55-52-49-47-45-43-41-39-37-35-33-31-29-27-25-23-20-17-14-11-8-5-2/h7,10,16,19,24,26,30,32,36,38,42,44,48,51,70H,4-6,8-9,11-15,17-18,20-23,25,27-29,31,33-35,37,39-41,43,45-47,49-50,52-69H2,1-3H3/b10-7-,19-16-,26-24-,32-30-,38-36-,44-42-,51-48- |
| InChIKey | CFUNSLGSOBRRBP-ORFYPIRKNA-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 | CCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCC)COC(=O)CCCCC\C=C/C\C=C/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 |