| SpectraBase Compound ID | Yn86TGdBTy |
|---|---|
| InChI | InChI=1S/C74H120O6/c1-4-7-10-13-16-19-22-25-27-29-30-31-32-33-34-35-36-37-38-39-40-41-42-43-44-45-47-49-52-55-58-61-64-67-73(76)79-70-71(69-78-72(75)66-63-60-57-54-51-48-24-21-18-15-12-9-6-3)80-74(77)68-65-62-59-56-53-50-46-28-26-23-20-17-14-11-8-5-2/h7,10,16,19-21,23-25,27-28,30-31,33-34,36-37,39-40,42-43,45-47,71H,4-6,8-9,11-15,17-18,22,26,29,32,35,38,41,44,48-70H2,1-3H3/b10-7-,19-16-,23-20-,24-21-,27-25-,31-30-,34-33-,37-36-,40-39-,43-42-,46-28-,47-45- |
| InChIKey | XFOCDZZVPANIPG-ADPBHBDONA-N |
| Mol Weight | 1105.8 g/mol |
| Molecular Formula | C74H120O6 |
| Exact Mass | 1104.908492 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | DRxERSjJER7 |
|---|---|
| Name | TG 16:1_19:2_36:9 |
| Classification | Glycerolipids [GL] |
| Comments | Triacylglyceride |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 1104.908491578 u |
| Formula | C74H120O6 |
| InChI | InChI=1S/C74H120O6/c1-4-7-10-13-16-19-22-25-27-29-30-31-32-33-34-35-36-37-38-39-40-41-42-43-44-45-47-49-52-55-58-61-64-67-73(76)79-70-71(69-78-72(75)66-63-60-57-54-51-48-24-21-18-15-12-9-6-3)80-74(77)68-65-62-59-56-53-50-46-28-26-23-20-17-14-11-8-5-2/h7,10,16,19-21,23-25,27-28,30-31,33-34,36-37,39-40,42-43,45-47,71H,4-6,8-9,11-15,17-18,22,26,29,32,35,38,41,44,48-70H2,1-3H3/b10-7-,19-16-,23-20-,24-21-,27-25-,31-30-,34-33-,37-36-,40-39-,43-42-,46-28-,47-45- |
| InChIKey | XFOCDZZVPANIPG-ADPBHBDONA-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 | CCCCCC\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/CCCCCC |
| Sample Comments | theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |