| SpectraBase Compound ID | JhfhCBuQLP0 |
|---|---|
| InChI | InChI=1S/C70H108O6/c1-4-7-10-13-16-19-22-25-27-29-31-33-34-35-36-38-39-41-43-45-48-51-54-57-60-63-69(72)75-66-67(65-74-68(71)62-59-56-53-50-47-24-21-18-15-12-9-6-3)76-70(73)64-61-58-55-52-49-46-44-42-40-37-32-30-28-26-23-20-17-14-11-8-5-2/h7-8,10-11,16-21,25-28,31-33,35-37,39,41-42,44-45,48-49,52,67H,4-6,9,12-15,22-24,29-30,34,38,40,43,46-47,50-51,53-66H2,1-3H3/b10-7-,11-8-,19-16-,20-17-,21-18-,27-25-,28-26-,33-31-,36-35-,37-32-,41-39-,44-42-,48-45-,52-49- |
| InChIKey | KZPMHDZJFRHTDS-RGCLOFOGNA-N |
| Mol Weight | 1045.6 g/mol |
| Molecular Formula | C70H108O6 |
| Exact Mass | 1044.814591 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | 7NiEmLV0iuF |
|---|---|
| Name | TG 15:1_24:6_28:7 |
| Classification | Glycerolipids [GL] |
| Comments | Triacylglyceride |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 1044.814591192 u |
| Formula | C70H108O6 |
| InChI | InChI=1S/C70H108O6/c1-4-7-10-13-16-19-22-25-27-29-31-33-34-35-36-38-39-41-43-45-48-51-54-57-60-63-69(72)75-66-67(65-74-68(71)62-59-56-53-50-47-24-21-18-15-12-9-6-3)76-70(73)64-61-58-55-52-49-46-44-42-40-37-32-30-28-26-23-20-17-14-11-8-5-2/h7-8,10-11,16-21,25-28,31-33,35-37,39,41-42,44-45,48-49,52,67H,4-6,9,12-15,22-24,29-30,34,38,40,43,46-47,50-51,53-66H2,1-3H3/b10-7-,11-8-,19-16-,20-17-,21-18-,27-25-,28-26-,33-31-,36-35-,37-32-,41-39-,44-42-,48-45-,52-49- |
| InChIKey | KZPMHDZJFRHTDS-RGCLOFOGNA-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/CCCCCCCC(=O)OCC(COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCCC\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 |