| SpectraBase Compound ID | JktrexnH9wg |
|---|---|
| InChI | InChI=1S/C68H108O6/c1-4-7-10-13-16-19-22-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-40-41-42-43-45-46-49-52-55-58-61-67(70)73-64-65(63-72-66(69)60-57-54-51-48-21-18-15-12-9-6-3)74-68(71)62-59-56-53-50-47-44-23-20-17-14-11-8-5-2/h7,10-12,14-16,19-20,23-25,27-28,30-31,33-34,36-37,39-40,42-43,65H,4-6,8-9,13,17-18,21-22,26,29,32,35,38,41,44-64H2,1-3H3/b10-7-,14-11-,15-12-,19-16-,23-20-,25-24-,28-27-,31-30-,34-33-,37-36-,40-39-,43-42- |
| InChIKey | DPJDNNJJFKYOJN-DIPXXGLANA-N |
| Mol Weight | 1021.6 g/mol |
| Molecular Formula | C68H108O6 |
| Exact Mass | 1020.814591 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | FryoxH27rH8 |
|---|---|
| Name | TG 13:1_16:2_36:9 |
| Classification | Glycerolipids [GL] |
| Comments | Triacylglyceride |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 1020.814591192 u |
| Formula | C68H108O6 |
| InChI | InChI=1S/C68H108O6/c1-4-7-10-13-16-19-22-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-40-41-42-43-45-46-49-52-55-58-61-67(70)73-64-65(63-72-66(69)60-57-54-51-48-21-18-15-12-9-6-3)74-68(71)62-59-56-53-50-47-44-23-20-17-14-11-8-5-2/h7,10-12,14-16,19-20,23-25,27-28,30-31,33-34,36-37,39-40,42-43,65H,4-6,8-9,13,17-18,21-22,26,29,32,35,38,41,44-64H2,1-3H3/b10-7-,14-11-,15-12-,19-16-,23-20-,25-24-,28-27-,31-30-,34-33-,37-36-,40-39-,43-42- |
| InChIKey | DPJDNNJJFKYOJN-DIPXXGLANA-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 | CCC\C=C/CCCCCCCC(=O)OCC(COC(=O)CCCCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCCCC\C=C/C\C=C/CCC |
| Sample Comments | theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |