| SpectraBase Compound ID | EwxKRgGQECu |
|---|---|
| InChI | InChI=1S/C70H122O6/c1-4-7-10-13-16-19-21-23-25-27-29-31-33-34-35-37-38-40-42-44-46-48-51-54-57-60-63-69(72)75-66-67(65-74-68(71)62-59-56-53-50-18-15-12-9-6-3)76-70(73)64-61-58-55-52-49-47-45-43-41-39-36-32-30-28-26-24-22-20-17-14-11-8-5-2/h8,11,17,20,24,26,30,32,39,41,45,47,52,55,67H,4-7,9-10,12-16,18-19,21-23,25,27-29,31,33-38,40,42-44,46,48-51,53-54,56-66H2,1-3H3/b11-8-,20-17-,26-24-,32-30-,41-39-,47-45-,55-52- |
| InChIKey | DBGLSUMZEQEMOZ-QDDWUTCTNA-N |
| Mol Weight | 1059.7 g/mol |
| Molecular Formula | C70H122O6 |
| Exact Mass | 1058.924142 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 | GXHJ5f23iyK |
|---|---|
| Name | TG 12:0_26:7_29:0 |
| Classification | Glycerolipids [GL] |
| Comments | Triacylglyceride |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 1058.924141642 u |
| Formula | C70H122O6 |
| InChI | InChI=1S/C70H122O6/c1-4-7-10-13-16-19-21-23-25-27-29-31-33-34-35-37-38-40-42-44-46-48-51-54-57-60-63-69(72)75-66-67(65-74-68(71)62-59-56-53-50-18-15-12-9-6-3)76-70(73)64-61-58-55-52-49-47-45-43-41-39-36-32-30-28-26-24-22-20-17-14-11-8-5-2/h8,11,17,20,24,26,30,32,39,41,45,47,52,55,67H,4-7,9-10,12-16,18-19,21-23,25,27-29,31,33-38,40,42-44,46,48-51,53-54,56-66H2,1-3H3/b11-8-,20-17-,26-24-,32-30-,41-39-,47-45-,55-52- |
| InChIKey | DBGLSUMZEQEMOZ-QDDWUTCTNA-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 | CCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCC)OC(=O)CCC\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 |