| SpectraBase Compound ID | GbKlrHb4rcp |
|---|---|
| InChI | InChI=1S/C76H130O6/c1-4-7-10-13-16-19-21-23-25-27-29-31-33-35-37-38-40-41-43-45-47-49-51-53-55-57-60-63-66-69-75(78)81-72-73(71-80-74(77)68-65-62-59-18-15-12-9-6-3)82-76(79)70-67-64-61-58-56-54-52-50-48-46-44-42-39-36-34-32-30-28-26-24-22-20-17-14-11-8-5-2/h8,11,17,20,24,26-27,29-30,32,36,39,44,46,50,52,56,58,73H,4-7,9-10,12-16,18-19,21-23,25,28,31,33-35,37-38,40-43,45,47-49,51,53-55,57,59-72H2,1-3H3/b11-8-,20-17-,26-24-,29-27-,32-30-,39-36-,46-44-,52-50-,58-56- |
| InChIKey | RAKSIRTWHPLUBI-JGIYDCNXNA-N |
| Mol Weight | 1139.9 g/mol |
| Molecular Formula | C76H130O6 |
| Exact Mass | 1138.986742 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | 3DWqyaLgoPG |
|---|---|
| Name | TG 11:0_30:8_32:1 |
| Classification | Glycerolipids [GL] |
| Comments | Triacylglyceride |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 1138.986741900 u |
| Formula | C76H130O6 |
| InChI | InChI=1S/C76H130O6/c1-4-7-10-13-16-19-21-23-25-27-29-31-33-35-37-38-40-41-43-45-47-49-51-53-55-57-60-63-66-69-75(78)81-72-73(71-80-74(77)68-65-62-59-18-15-12-9-6-3)82-76(79)70-67-64-61-58-56-54-52-50-48-46-44-42-39-36-34-32-30-28-26-24-22-20-17-14-11-8-5-2/h8,11,17,20,24,26-27,29-30,32,36,39,44,46,50,52,56,58,73H,4-7,9-10,12-16,18-19,21-23,25,28,31,33-35,37-38,40-43,45,47-49,51,53-55,57,59-72H2,1-3H3/b11-8-,20-17-,26-24-,29-27-,32-30-,39-36-,46-44-,52-50-,58-56- |
| InChIKey | RAKSIRTWHPLUBI-JGIYDCNXNA-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 | CCCCCCCCCC\C=C/CCCCCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCC)OC(=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 |