| SpectraBase Compound ID | 3rLxIBgLz6i |
|---|---|
| InChI | InChI=1S/C71H114O6/c1-4-7-10-13-16-19-22-25-27-28-29-30-31-32-33-34-35-36-37-38-39-40-41-42-44-46-49-52-55-58-61-64-70(73)76-67-68(66-75-69(72)63-60-57-54-51-48-45-24-21-18-15-12-9-6-3)77-71(74)65-62-59-56-53-50-47-43-26-23-20-17-14-11-8-5-2/h7-8,10-12,15-17,19-21,24-27,29-30,32-33,35-36,43,50,53,68H,4-6,9,13-14,18,22-23,28,31,34,37-42,44-49,51-52,54-67H2,1-3H3/b10-7-,11-8-,15-12-,19-16-,20-17-,24-21-,27-25-,30-29-,33-32-,36-35-,43-26-,53-50- |
| InChIKey | NKAAQDQYBWGPCY-KCZLIFJSNA-N |
| Mol Weight | 1063.7 g/mol |
| Molecular Formula | C71H114O6 |
| Exact Mass | 1062.861541 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | 9CrzL3U5vMw |
|---|---|
| Name | TG 16:2_18:4_34:6 |
| Classification | Glycerolipids [GL] |
| Comments | Triacylglyceride |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 1062.861541385 u |
| Formula | C71H114O6 |
| InChI | InChI=1S/C71H114O6/c1-4-7-10-13-16-19-22-25-27-28-29-30-31-32-33-34-35-36-37-38-39-40-41-42-44-46-49-52-55-58-61-64-70(73)76-67-68(66-75-69(72)63-60-57-54-51-48-45-24-21-18-15-12-9-6-3)77-71(74)65-62-59-56-53-50-47-43-26-23-20-17-14-11-8-5-2/h7-8,10-12,15-17,19-21,24-27,29-30,32-33,35-36,43,50,53,68H,4-6,9,13-14,18,22-23,28,31,34,37-42,44-49,51-52,54-67H2,1-3H3/b10-7-,11-8-,15-12-,19-16-,20-17-,24-21-,27-25-,30-29-,33-32-,36-35-,43-26-,53-50- |
| InChIKey | NKAAQDQYBWGPCY-KCZLIFJSNA-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/C\C=C/CCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCC\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/CC |
| Sample Comments | theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |