| SpectraBase Compound ID | Cf1gN6UC7AL |
|---|---|
| InChI | InChI=1S/C71H108O6/c1-4-7-10-13-16-19-22-24-26-28-30-32-33-34-35-36-37-39-40-42-44-46-49-52-55-58-61-64-70(73)76-67-68(66-75-69(72)63-60-57-54-51-48-21-18-15-12-9-6-3)77-71(74)65-62-59-56-53-50-47-45-43-41-38-31-29-27-25-23-20-17-14-11-8-5-2/h7-8,10-11,15-20,24-27,30-32,34-35,37-39,42-45,49-50,52-53,68H,4-6,9,12-14,21-23,28-29,33,36,40-41,46-48,51,54-67H2,1-3H3/b10-7-,11-8-,18-15-,19-16-,20-17-,26-24-,27-25-,32-30-,35-34-,38-31-,39-37-,44-42-,45-43-,52-49-,53-50- |
| InChIKey | XDQNDRMAFZYLRC-IREYWHJHNA-N |
| Mol Weight | 1057.6 g/mol |
| Molecular Formula | C71H108O6 |
| Exact Mass | 1056.814591 g/mol |
Mass Spectrum (LC)
View the Full Spectrum for FREE!
The full spectrum can only be viewed using a FREE account.
| SpectraBase Spectrum ID | I1VHat0Tcii |
|---|---|
| Name | TG 14:1_24:6_30:8 |
| Classification | Glycerolipids [GL] |
| Comments | Triacylglyceride |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 1056.814591192 u |
| Formula | C71H108O6 |
| InChI | InChI=1S/C71H108O6/c1-4-7-10-13-16-19-22-24-26-28-30-32-33-34-35-36-37-39-40-42-44-46-49-52-55-58-61-64-70(73)76-67-68(66-75-69(72)63-60-57-54-51-48-21-18-15-12-9-6-3)77-71(74)65-62-59-56-53-50-47-45-43-41-38-31-29-27-25-23-20-17-14-11-8-5-2/h7-8,10-11,15-20,24-27,30-32,34-35,37-39,42-45,49-50,52-53,68H,4-6,9,12-14,21-23,28-29,33,36,40-41,46-48,51,54-67H2,1-3H3/b10-7-,11-8-,18-15-,19-16-,20-17-,26-24-,27-25-,32-30-,35-34-,38-31-,39-37-,44-42-,45-43-,52-49-,53-50- |
| InChIKey | XDQNDRMAFZYLRC-IREYWHJHNA-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 | CCCC\C=C/CCCCCCCC(=O)OCC(COC(=O)CCCC\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)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 |