| SpectraBase Compound ID | XEm59FHnBV |
|---|---|
| InChI | InChI=1S/C68H104O6/c1-4-7-10-13-16-19-22-24-26-28-30-32-33-34-35-37-38-40-42-44-46-49-52-55-58-61-67(70)73-64-65(63-72-66(69)60-57-54-51-48-21-18-15-12-9-6-3)74-68(71)62-59-56-53-50-47-45-43-41-39-36-31-29-27-25-23-20-17-14-11-8-5-2/h7-8,10-12,15-17,19-20,24-27,30-32,34-36,38,40-41,43-44,46-47,50,65H,4-6,9,13-14,18,21-23,28-29,33,37,39,42,45,48-49,51-64H2,1-3H3/b10-7-,11-8-,15-12-,19-16-,20-17-,26-24-,27-25-,32-30-,35-34-,36-31-,40-38-,43-41-,46-44-,50-47- |
| InChIKey | KRPDMKFPGGJMDR-SBSSCWFINA-N |
| Mol Weight | 1017.6 g/mol |
| Molecular Formula | C68H104O6 |
| Exact Mass | 1016.783291 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | 9yOpigH6Ghz |
|---|---|
| Name | TG 13:1_24:6_28:7 |
| Classification | Glycerolipids [GL] |
| Comments | Triacylglyceride |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 1016.783291063 u |
| Formula | C68H104O6 |
| InChI | InChI=1S/C68H104O6/c1-4-7-10-13-16-19-22-24-26-28-30-32-33-34-35-37-38-40-42-44-46-49-52-55-58-61-67(70)73-64-65(63-72-66(69)60-57-54-51-48-21-18-15-12-9-6-3)74-68(71)62-59-56-53-50-47-45-43-41-39-36-31-29-27-25-23-20-17-14-11-8-5-2/h7-8,10-12,15-17,19-20,24-27,30-32,34-36,38,40-41,43-44,46-47,50,65H,4-6,9,13-14,18,21-23,28-29,33,37,39,42,45,48-49,51-64H2,1-3H3/b10-7-,11-8-,15-12-,19-16-,20-17-,26-24-,27-25-,32-30-,35-34-,36-31-,40-38-,43-41-,46-44-,50-47- |
| InChIKey | KRPDMKFPGGJMDR-SBSSCWFINA-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 | CCC\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 |