| SpectraBase Compound ID | 1N0fugBGqr2 |
|---|---|
| InChI | InChI=1S/C76H128O6/c1-4-7-10-13-16-19-22-25-28-29-30-31-32-33-34-35-36-37-38-39-40-41-42-43-44-45-46-49-51-54-57-60-63-66-69-75(78)81-72-73(82-76(79)70-67-64-61-58-55-52-48-27-24-21-18-15-12-9-6-3)71-80-74(77)68-65-62-59-56-53-50-47-26-23-20-17-14-11-8-5-2/h8-9,11-12,17-18,20-21,26-27,47-48,53,55-56,58,62,64-65,67,73H,4-7,10,13-16,19,22-25,28-46,49-52,54,57,59-61,63,66,68-72H2,1-3H3/b11-8-,12-9-,20-17-,21-18-,47-26-,48-27-,56-53-,58-55-,65-62-,67-64- |
| InChIKey | YXEYDMJEQWBQNB-KZJWFMKXNA-N |
| Mol Weight | 1137.9 g/mol |
| Molecular Formula | C76H128O6 |
| Exact Mass | 1136.971092 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | JRHOnSeDUiH |
|---|---|
| Name | TG 18:5_18:5_37:0 |
| Classification | Glycerolipids [GL] |
| Comments | Triacylglyceride |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 1136.971091836 u |
| Formula | C76H128O6 |
| InChI | InChI=1S/C76H128O6/c1-4-7-10-13-16-19-22-25-28-29-30-31-32-33-34-35-36-37-38-39-40-41-42-43-44-45-46-49-51-54-57-60-63-66-69-75(78)81-72-73(82-76(79)70-67-64-61-58-55-52-48-27-24-21-18-15-12-9-6-3)71-80-74(77)68-65-62-59-56-53-50-47-26-23-20-17-14-11-8-5-2/h8-9,11-12,17-18,20-21,26-27,47-48,53,55-56,58,62,64-65,67,73H,4-7,10,13-16,19,22-25,28-46,49-52,54,57,59-61,63,66,68-72H2,1-3H3/b11-8-,12-9-,20-17-,21-18-,47-26-,48-27-,56-53-,58-55-,65-62-,67-64- |
| InChIKey | YXEYDMJEQWBQNB-KZJWFMKXNA-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 | CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)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 |