| SpectraBase Compound ID | BO0kIuHQnmp |
|---|---|
| InChI | InChI=1S/C60H98O6/c1-4-7-10-13-15-17-19-21-23-25-26-27-28-29-30-31-32-33-34-35-37-38-40-42-44-47-50-53-59(62)65-56-57(55-64-58(61)52-49-46-12-9-6-3)66-60(63)54-51-48-45-43-41-39-36-24-22-20-18-16-14-11-8-5-2/h7,10,15,17,21,23-24,26-27,29-30,32-33,35-37,40,42,57H,4-6,8-9,11-14,16,18-20,22,25,28,31,34,38-39,41,43-56H2,1-3H3/b10-7-,17-15-,23-21-,27-26-,30-29-,33-32-,36-24-,37-35-,42-40- |
| InChIKey | UPRRXZYPXOKTEE-XFFKNCFVNA-N |
| Mol Weight | 915.4 g/mol |
| Molecular Formula | C60H98O6 |
| Exact Mass | 914.736341 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 | CisYbU3nncP |
|---|---|
| Name | TG 8:0_19:1_30:8 |
| Classification | Glycerolipids [GL] |
| Comments | Triacylglyceride |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 914.736340870 u |
| Formula | C60H98O6 |
| InChI | InChI=1S/C60H98O6/c1-4-7-10-13-15-17-19-21-23-25-26-27-28-29-30-31-32-33-34-35-37-38-40-42-44-47-50-53-59(62)65-56-57(55-64-58(61)52-49-46-12-9-6-3)66-60(63)54-51-48-45-43-41-39-36-24-22-20-18-16-14-11-8-5-2/h7,10,15,17,21,23-24,26-27,29-30,32-33,35-37,40,42,57H,4-6,8-9,11-14,16,18-20,22,25,28,31,34,38-39,41,43-56H2,1-3H3/b10-7-,17-15-,23-21-,27-26-,30-29-,33-32-,36-24-,37-35-,42-40- |
| InChIKey | UPRRXZYPXOKTEE-XFFKNCFVNA-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 | CCCCCCCCC\C=C/CCCCCCCC(=O)OC(COC(=O)CCCCCCC)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 |
| Sample Comments | theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |