| SpectraBase Compound ID | LouftL9864b |
|---|---|
| InChI | InChI=1S/C75H116O6/c1-4-7-10-13-16-19-22-25-28-30-31-32-33-34-35-36-37-38-39-40-41-42-43-45-47-50-53-56-59-62-65-68-74(77)80-71-72(70-79-73(76)67-64-61-58-55-52-49-46-27-24-21-18-15-12-9-6-3)81-75(78)69-66-63-60-57-54-51-48-44-29-26-23-20-17-14-11-8-5-2/h7,9-10,12,16-21,25-29,31-32,34-35,37-38,40-41,43,45-46,52,55,61,64,72H,4-6,8,11,13-15,22-24,30,33,36,39,42,44,47-51,53-54,56-60,62-63,65-71H2,1-3H3/b10-7-,12-9-,19-16-,20-17-,21-18-,28-25-,29-26-,32-31-,35-34-,38-37-,41-40-,45-43-,46-27-,55-52-,64-61- |
| InChIKey | DCSPUMTWOCRIOB-BSBWMBKYNA-N |
| Mol Weight | 1113.7 g/mol |
| Molecular Formula | C75H116O6 |
| Exact Mass | 1112.877191 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | DGwEDaeNFO0 |
|---|---|
| Name | TG 18:5_20:2_34:8 |
| Classification | Glycerolipids [GL] |
| Comments | Triacylglyceride |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 1112.877191449 u |
| Formula | C75H116O6 |
| InChI | InChI=1S/C75H116O6/c1-4-7-10-13-16-19-22-25-28-30-31-32-33-34-35-36-37-38-39-40-41-42-43-45-47-50-53-56-59-62-65-68-74(77)80-71-72(70-79-73(76)67-64-61-58-55-52-49-46-27-24-21-18-15-12-9-6-3)81-75(78)69-66-63-60-57-54-51-48-44-29-26-23-20-17-14-11-8-5-2/h7,9-10,12,16-21,25-29,31-32,34-35,37-38,40-41,43,45-46,52,55,61,64,72H,4-6,8,11,13-15,22-24,30,33,36,39,42,44,47-51,53-54,56-60,62-63,65-71H2,1-3H3/b10-7-,12-9-,19-16-,20-17-,21-18-,28-25-,29-26-,32-31-,35-34-,38-37-,41-40-,45-43-,46-27-,55-52-,64-61- |
| InChIKey | DCSPUMTWOCRIOB-BSBWMBKYNA-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+Na]+ |
| SMILES | CCCCC\C=C/C\C=C/CCCCCCCCCC(=O)OC(COC(=O)CCCCCCCC\C=C/C\C=C/C\C=C/C\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 |