| SpectraBase Compound ID | DqxGhBRG4tO |
|---|---|
| InChI | InChI=1S/C67H126O6/c1-4-7-10-13-16-19-22-25-27-29-30-31-32-33-34-35-36-38-39-42-45-48-51-54-57-60-66(69)72-63-64(62-71-65(68)59-56-53-50-47-44-41-24-21-18-15-12-9-6-3)73-67(70)61-58-55-52-49-46-43-40-37-28-26-23-20-17-14-11-8-5-2/h21,24,29-30,64H,4-20,22-23,25-28,31-63H2,1-3H3/b24-21-,30-29- |
| InChIKey | MMKNVURXESIOJW-RDLMKZHLNA-N |
| Mol Weight | 1027.7 g/mol |
| Molecular Formula | C67H126O6 |
| Exact Mass | 1026.955442 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | 8g2DlDrAmb8 |
|---|---|
| Name | TG 16:1_20:0_28:1 |
| Classification | Glycerolipids [GL] |
| Comments | Triacylglyceride |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 1026.955441771 u |
| Formula | C67H126O6 |
| InChI | InChI=1S/C67H126O6/c1-4-7-10-13-16-19-22-25-27-29-30-31-32-33-34-35-36-38-39-42-45-48-51-54-57-60-66(69)72-63-64(62-71-65(68)59-56-53-50-47-44-41-24-21-18-15-12-9-6-3)73-67(70)61-58-55-52-49-46-43-40-37-28-26-23-20-17-14-11-8-5-2/h21,24,29-30,64H,4-20,22-23,25-28,31-63H2,1-3H3/b24-21-,30-29- |
| InChIKey | MMKNVURXESIOJW-RDLMKZHLNA-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 | CCCCCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC\C=C/CCCCCCCCCC)COC(=O)CCCCCCC\C=C/CCCCCC |
| Sample Comments | theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |