| SpectraBase Compound ID | 5ShlM08o5nz |
|---|---|
| InChI | InChI=1S/C68H104O6/c1-4-7-10-13-16-18-20-22-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-40-41-42-43-45-46-48-50-52-55-58-61-67(70)73-64-65(63-72-66(69)60-57-54-15-12-9-6-3)74-68(71)62-59-56-53-51-49-47-44-23-21-19-17-14-11-8-5-2/h7-8,10-11,16-19,22-24,26-27,29-30,32-33,35-36,38-39,41-42,44,49,51,56,59,65H,4-6,9,12-15,20-21,25,28,31,34,37,40,43,45-48,50,52-55,57-58,60-64H2,1-3H3/b10-7-,11-8-,18-16-,19-17-,24-22-,27-26-,30-29-,33-32-,36-35-,39-38-,42-41-,44-23-,51-49-,59-56- |
| InChIKey | WJGJYOULBUECHE-AJZWVJJXNA-N |
| Mol Weight | 1017.6 g/mol |
| Molecular Formula | C68H104O6 |
| Exact Mass | 1016.783291 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | I0Dv0asxet7 |
|---|---|
| Name | TG 9:0_18:5_38:9 |
| Classification | Glycerolipids [GL] |
| Comments | Triacylglyceride |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 1016.783291063 u |
| Formula | C68H104O6 |
| InChI | InChI=1S/C68H104O6/c1-4-7-10-13-16-18-20-22-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-40-41-42-43-45-46-48-50-52-55-58-61-67(70)73-64-65(63-72-66(69)60-57-54-15-12-9-6-3)74-68(71)62-59-56-53-51-49-47-44-23-21-19-17-14-11-8-5-2/h7-8,10-11,16-19,22-24,26-27,29-30,32-33,35-36,38-39,41-42,44,49,51,56,59,65H,4-6,9,12-15,20-21,25,28,31,34,37,40,43,45-48,50,52-55,57-58,60-64H2,1-3H3/b10-7-,11-8-,18-16-,19-17-,24-22-,27-26-,30-29-,33-32-,36-35-,39-38-,42-41-,44-23-,51-49-,59-56- |
| InChIKey | WJGJYOULBUECHE-AJZWVJJXNA-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 | CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCC\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)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 |