| SpectraBase Compound ID | JiSdbTdnkz2 |
|---|---|
| InChI | InChI=1S/C76H126O6/c1-4-7-10-13-16-19-22-25-28-30-32-33-34-35-36-37-38-39-40-41-42-43-44-46-48-51-54-57-60-63-66-69-75(78)81-72-73(71-80-74(77)68-65-62-59-56-53-50-47-27-24-21-18-15-12-9-6-3)82-76(79)70-67-64-61-58-55-52-49-45-31-29-26-23-20-17-14-11-8-5-2/h7,9-10,12,16,18-19,21,25,27-29,31-33,35-36,47,53,56,62,65,73H,4-6,8,11,13-15,17,20,22-24,26,30,34,37-46,48-52,54-55,57-61,63-64,66-72H2,1-3H3/b10-7-,12-9-,19-16-,21-18-,28-25-,31-29-,33-32-,36-35-,47-27-,56-53-,65-62- |
| InChIKey | JLXQSNDOHKRJAG-JHFIFCQKNA-N |
| Mol Weight | 1135.8 g/mol |
| Molecular Formula | C76H126O6 |
| Exact Mass | 1134.955442 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | 9091pIHlkK3 |
|---|---|
| Name | TG 18:5_21:1_34:5 |
| Classification | Glycerolipids [GL] |
| Comments | Triacylglyceride |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 1134.955441771 u |
| Formula | C76H126O6 |
| InChI | InChI=1S/C76H126O6/c1-4-7-10-13-16-19-22-25-28-30-32-33-34-35-36-37-38-39-40-41-42-43-44-46-48-51-54-57-60-63-66-69-75(78)81-72-73(71-80-74(77)68-65-62-59-56-53-50-47-27-24-21-18-15-12-9-6-3)82-76(79)70-67-64-61-58-55-52-49-45-31-29-26-23-20-17-14-11-8-5-2/h7,9-10,12,16,18-19,21,25,27-29,31-33,35-36,47,53,56,62,65,73H,4-6,8,11,13-15,17,20,22-24,26,30,34,37-46,48-52,54-55,57-61,63-64,66-72H2,1-3H3/b10-7-,12-9-,19-16-,21-18-,28-25-,31-29-,33-32-,36-35-,47-27-,56-53-,65-62- |
| InChIKey | JLXQSNDOHKRJAG-JHFIFCQKNA-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 | CCCCCCCCC\C=C/CCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)COC(=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 |