| SpectraBase Compound ID | 1GB9AXfkOaQ |
|---|---|
| InChI | InChI=1S/C69H102O6/c1-4-7-10-13-16-19-22-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-40-41-42-45-47-50-53-56-59-62-68(71)74-65-66(75-69(72)63-60-57-54-51-48-44-24-21-18-15-12-9-6-3)64-73-67(70)61-58-55-52-49-46-43-23-20-17-14-11-8-5-2/h7-12,16-21,25-26,28-29,31-32,34-35,37-38,40-41,43-48,54,57,66H,4-6,13-15,22-24,27,30,33,36,39,42,49-53,55-56,58-65H2,1-3H3/b10-7-,11-8-,12-9-,19-16-,20-17-,21-18-,26-25-,29-28-,32-31-,35-34-,38-37-,41-40-,46-43-,47-45-,48-44-,57-54- |
| InChIKey | AIXDWAQGPCPCFH-UDKUYHOTNA-N |
| Mol Weight | 1027.6 g/mol |
| Molecular Formula | C69H102O6 |
| Exact Mass | 1026.767641 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | 9ACyZu7Ux0O |
|---|---|
| Name | TG 16:3_16:4_34:9 |
| Classification | Glycerolipids [GL] |
| Comments | Triacylglyceride |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 1026.767640998 u |
| Formula | C69H102O6 |
| InChI | InChI=1S/C69H102O6/c1-4-7-10-13-16-19-22-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-40-41-42-45-47-50-53-56-59-62-68(71)74-65-66(75-69(72)63-60-57-54-51-48-44-24-21-18-15-12-9-6-3)64-73-67(70)61-58-55-52-49-46-43-23-20-17-14-11-8-5-2/h7-12,16-21,25-26,28-29,31-32,34-35,37-38,40-41,43-48,54,57,66H,4-6,13-15,22-24,27,30,33,36,39,42,49-53,55-56,58-65H2,1-3H3/b10-7-,11-8-,12-9-,19-16-,20-17-,21-18-,26-25-,29-28-,32-31-,35-34-,38-37-,41-40-,46-43-,47-45-,48-44-,57-54- |
| InChIKey | AIXDWAQGPCPCFH-UDKUYHOTNA-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 | CC\C=C/C\C=C/C\C=C/CCCCCC(=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)CC\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 |