| SpectraBase Compound ID | 2SGYqnHQnIZ |
|---|---|
| InChI | InChI=1S/C58H88O6/c1-4-7-10-13-16-18-20-22-24-25-26-27-28-29-30-31-32-33-35-36-38-40-42-45-48-51-57(60)63-54-55(53-62-56(59)50-47-44-15-12-9-6-3)64-58(61)52-49-46-43-41-39-37-34-23-21-19-17-14-11-8-5-2/h7-8,10-11,16-19,22-24,26-27,29-30,32-34,36,38-39,41,46,49,55H,4-6,9,12-15,20-21,25,28,31,35,37,40,42-45,47-48,50-54H2,1-3H3/b10-7-,11-8-,18-16-,19-17-,24-22-,27-26-,30-29-,33-32-,34-23-,38-36-,41-39-,49-46- |
| InChIKey | BSEUVKUXRFPJJO-TYGBDNCCNA-N |
| Mol Weight | 881.3 g/mol |
| Molecular Formula | C58H88O6 |
| Exact Mass | 880.658091 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | IW9tDDSzlNX |
|---|---|
| Name | TG 9:0_18:5_28:7 |
| Classification | Glycerolipids [GL] |
| Comments | Triacylglyceride |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 880.658090548 u |
| Formula | C58H88O6 |
| InChI | InChI=1S/C58H88O6/c1-4-7-10-13-16-18-20-22-24-25-26-27-28-29-30-31-32-33-35-36-38-40-42-45-48-51-57(60)63-54-55(53-62-56(59)50-47-44-15-12-9-6-3)64-58(61)52-49-46-43-41-39-37-34-23-21-19-17-14-11-8-5-2/h7-8,10-11,16-19,22-24,26-27,29-30,32-34,36,38-39,41,46,49,55H,4-6,9,12-15,20-21,25,28,31,35,37,40,42-45,47-48,50-54H2,1-3H3/b10-7-,11-8-,18-16-,19-17-,24-22-,27-26-,30-29-,33-32-,34-23-,38-36-,41-39-,49-46- |
| InChIKey | BSEUVKUXRFPJJO-TYGBDNCCNA-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 | CCCCCCCCC(=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/CC)OC(=O)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 |