| SpectraBase Compound ID | A5yBfhFFsM6 |
|---|---|
| InChI | InChI=1S/C68H112O6/c1-4-7-10-13-16-19-21-23-25-27-28-29-30-31-32-33-34-35-36-37-38-39-40-41-43-44-46-49-52-55-58-61-67(70)73-64-65(63-72-66(69)60-57-54-51-48-18-15-12-9-6-3)74-68(71)62-59-56-53-50-47-45-42-26-24-22-20-17-14-11-8-5-2/h7,10,16,19,23,25-26,28-29,31-32,34-35,37-38,40-42,44,46,65H,4-6,8-9,11-15,17-18,20-22,24,27,30,33,36,39,43,45,47-64H2,1-3H3/b10-7-,19-16-,25-23-,29-28-,32-31-,35-34-,38-37-,41-40-,42-26-,46-44- |
| InChIKey | ZJLWFNMVOOGJMD-GTSBCYNCNA-N |
| Mol Weight | 1025.6 g/mol |
| Molecular Formula | C68H112O6 |
| Exact Mass | 1024.845891 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 | K9rOqtB1neG |
|---|---|
| Name | TG 12:0_19:1_34:9 |
| Classification | Glycerolipids [GL] |
| Comments | Triacylglyceride |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 1024.845891320 u |
| Formula | C68H112O6 |
| InChI | InChI=1S/C68H112O6/c1-4-7-10-13-16-19-21-23-25-27-28-29-30-31-32-33-34-35-36-37-38-39-40-41-43-44-46-49-52-55-58-61-67(70)73-64-65(63-72-66(69)60-57-54-51-48-18-15-12-9-6-3)74-68(71)62-59-56-53-50-47-45-42-26-24-22-20-17-14-11-8-5-2/h7,10,16,19,23,25-26,28-29,31-32,34-35,37-38,40-42,44,46,65H,4-6,8-9,11-15,17-18,20-22,24,27,30,33,36,39,43,45,47-64H2,1-3H3/b10-7-,19-16-,25-23-,29-28-,32-31-,35-34-,38-37-,41-40-,42-26-,46-44- |
| InChIKey | ZJLWFNMVOOGJMD-GTSBCYNCNA-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 | CCCCCCCCCCCC(=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/C\C=C/C\C=C/CC)OC(=O)CCCCCCC\C=C/CCCCCCCCC |
| Sample Comments | theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |