| SpectraBase Compound ID | 60VHS46MCD4 |
|---|---|
| InChI | InChI=1S/C72H124O6/c1-4-7-10-13-16-19-22-25-28-31-33-34-35-36-37-38-40-41-44-47-50-53-56-59-62-65-71(74)77-68-69(67-76-70(73)64-61-58-55-52-49-46-43-30-27-24-21-18-15-12-9-6-3)78-72(75)66-63-60-57-54-51-48-45-42-39-32-29-26-23-20-17-14-11-8-5-2/h7,10,16,19,25,28,30,33-34,36-37,40-41,43,47,50,69H,4-6,8-9,11-15,17-18,20-24,26-27,29,31-32,35,38-39,42,44-46,48-49,51-68H2,1-3H3/b10-7-,19-16-,28-25-,34-33-,37-36-,41-40-,43-30-,50-47- |
| InChIKey | NJVKGOVNCULBEU-SGGQBRAENA-N |
| Mol Weight | 1085.8 g/mol |
| Molecular Formula | C72H124O6 |
| Exact Mass | 1084.939792 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | IIM1ZOJrI69 |
|---|---|
| Name | TG 19:1_22:0_28:7 |
| Classification | Glycerolipids [GL] |
| Comments | Triacylglyceride |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 1084.939791707 u |
| Formula | C72H124O6 |
| InChI | InChI=1S/C72H124O6/c1-4-7-10-13-16-19-22-25-28-31-33-34-35-36-37-38-40-41-44-47-50-53-56-59-62-65-71(74)77-68-69(67-76-70(73)64-61-58-55-52-49-46-43-30-27-24-21-18-15-12-9-6-3)78-72(75)66-63-60-57-54-51-48-45-42-39-32-29-26-23-20-17-14-11-8-5-2/h7,10,16,19,25,28,30,33-34,36-37,40-41,43,47,50,69H,4-6,8-9,11-15,17-18,20-24,26-27,29,31-32,35,38-39,42,44-46,48-49,51-68H2,1-3H3/b10-7-,19-16-,28-25-,34-33-,37-36-,41-40-,43-30-,50-47- |
| InChIKey | NJVKGOVNCULBEU-SGGQBRAENA-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 | CCCCCCCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCC\C=C/CCCCCCCCC)COC(=O)CCCCC\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 |