| SpectraBase Compound ID | HxirRd19TlC |
|---|---|
| InChI | InChI=1S/C75H130O6/c1-4-7-10-13-16-19-22-25-27-29-31-33-35-36-37-38-39-41-42-44-46-48-50-53-56-59-62-65-68-74(77)80-71-72(70-79-73(76)67-64-61-58-55-52-24-21-18-15-12-9-6-3)81-75(78)69-66-63-60-57-54-51-49-47-45-43-40-34-32-30-28-26-23-20-17-14-11-8-5-2/h8,11,17-18,20-21,26,28,32,34,43,45,49,51,57,60,72H,4-7,9-10,12-16,19,22-25,27,29-31,33,35-42,44,46-48,50,52-56,58-59,61-71H2,1-3H3/b11-8-,20-17-,21-18-,28-26-,34-32-,45-43-,51-49-,60-57- |
| InChIKey | WZZZGNAQIBKRHY-QCLKWBOANA-N |
| Mol Weight | 1127.9 g/mol |
| Molecular Formula | C75H130O6 |
| Exact Mass | 1126.986742 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | 3BX6qDgfXnB |
|---|---|
| Name | TG 15:1_26:7_31:0 |
| Classification | Glycerolipids [GL] |
| Comments | Triacylglyceride |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 1126.986741900 u |
| Formula | C75H130O6 |
| InChI | InChI=1S/C75H130O6/c1-4-7-10-13-16-19-22-25-27-29-31-33-35-36-37-38-39-41-42-44-46-48-50-53-56-59-62-65-68-74(77)80-71-72(70-79-73(76)67-64-61-58-55-52-24-21-18-15-12-9-6-3)81-75(78)69-66-63-60-57-54-51-49-47-45-43-40-34-32-30-28-26-23-20-17-14-11-8-5-2/h8,11,17-18,20-21,26,28,32,34,43,45,49,51,57,60,72H,4-7,9-10,12-16,19,22-25,27,29-31,33,35-42,44,46-48,50,52-56,58-59,61-71H2,1-3H3/b11-8-,20-17-,21-18-,28-26-,34-32-,45-43-,51-49-,60-57- |
| InChIKey | WZZZGNAQIBKRHY-QCLKWBOANA-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 | CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCC\C=C/CCCCC)OC(=O)CCC\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 |