| SpectraBase Compound ID | DofLkuZ2bxx |
|---|---|
| InChI | InChI=1S/C73H126O6/c1-4-7-10-13-16-19-22-25-28-29-30-31-32-33-34-35-36-37-38-39-40-41-42-43-46-48-51-54-57-60-63-66-72(75)78-69-70(79-73(76)67-64-61-58-55-52-49-45-27-24-21-18-15-12-9-6-3)68-77-71(74)65-62-59-56-53-50-47-44-26-23-20-17-14-11-8-5-2/h9,12,18,21-22,25,27,29-30,32-33,45,52,55,61,64,70H,4-8,10-11,13-17,19-20,23-24,26,28,31,34-44,46-51,53-54,56-60,62-63,65-69H2,1-3H3/b12-9-,21-18-,25-22-,30-29-,33-32-,45-27-,55-52-,64-61- |
| InChIKey | FLPQKCAPCJYIIM-QUJSDBDANA-N |
| Mol Weight | 1099.8 g/mol |
| Molecular Formula | C73H126O6 |
| Exact Mass | 1098.955442 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | 4xlXfIKlKYx |
|---|---|
| Name | TG 18:0_18:5_34:3 |
| Classification | Glycerolipids [GL] |
| Comments | Triacylglyceride |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 1098.955441771 u |
| Formula | C73H126O6 |
| InChI | InChI=1S/C73H126O6/c1-4-7-10-13-16-19-22-25-28-29-30-31-32-33-34-35-36-37-38-39-40-41-42-43-46-48-51-54-57-60-63-66-72(75)78-69-70(79-73(76)67-64-61-58-55-52-49-45-27-24-21-18-15-12-9-6-3)68-77-71(74)65-62-59-56-53-50-47-44-26-23-20-17-14-11-8-5-2/h9,12,18,21-22,25,27,29-30,32-33,45,52,55,61,64,70H,4-8,10-11,13-17,19-20,23-24,26,28,31,34-44,46-51,53-54,56-60,62-63,65-69H2,1-3H3/b12-9-,21-18-,25-22-,30-29-,33-32-,45-27-,55-52-,64-61- |
| InChIKey | FLPQKCAPCJYIIM-QUJSDBDANA-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 | CCCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCCC\C=C/C\C=C/C\C=C/CCCCCCC)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 |