| SpectraBase Compound ID | GKANvWSBfgr |
|---|---|
| InChI | InChI=1S/C75H130O6/c1-4-7-10-13-16-18-20-22-24-26-28-30-32-34-36-37-38-40-41-43-45-47-49-51-53-55-57-59-62-65-68-74(77)80-71-72(70-79-73(76)67-64-61-15-12-9-6-3)81-75(78)69-66-63-60-58-56-54-52-50-48-46-44-42-39-35-33-31-29-27-25-23-21-19-17-14-11-8-5-2/h8,11,17,19,23,25,29,31,35,39,44,46,50,52,56,58,72H,4-7,9-10,12-16,18,20-22,24,26-28,30,32-34,36-38,40-43,45,47-49,51,53-55,57,59-71H2,1-3H3/b11-8-,19-17-,25-23-,31-29-,39-35-,46-44-,52-50-,58-56- |
| InChIKey | UBOLKHQMIPADQM-GQQKCBONNA-N |
| Mol Weight | 1127.9 g/mol |
| Molecular Formula | C75H130O6 |
| Exact Mass | 1126.986742 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | Gun720VS4EH |
|---|---|
| Name | TG 9:0_30:8_33:0 |
| Classification | Glycerolipids [GL] |
| Comments | Triacylglyceride |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 1126.986741900 u |
| Formula | C75H130O6 |
| InChI | InChI=1S/C75H130O6/c1-4-7-10-13-16-18-20-22-24-26-28-30-32-34-36-37-38-40-41-43-45-47-49-51-53-55-57-59-62-65-68-74(77)80-71-72(70-79-73(76)67-64-61-15-12-9-6-3)81-75(78)69-66-63-60-58-56-54-52-50-48-46-44-42-39-35-33-31-29-27-25-23-21-19-17-14-11-8-5-2/h8,11,17,19,23,25,29,31,35,39,44,46,50,52,56,58,72H,4-7,9-10,12-16,18,20-22,24,26-28,30,32-34,36-38,40-43,45,47-49,51,53-55,57,59-71H2,1-3H3/b11-8-,19-17-,25-23-,31-29-,39-35-,46-44-,52-50-,58-56- |
| InChIKey | UBOLKHQMIPADQM-GQQKCBONNA-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+Na]+ |
| SMILES | CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCC)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 |