| SpectraBase Compound ID | FzTJA1xWyuh |
|---|---|
| InChI | InChI=1S/C60H94O6/c1-4-7-10-13-15-17-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-40-41-43-44-47-50-53-59(62)65-56-57(55-64-58(61)52-49-46-12-9-6-3)66-60(63)54-51-48-45-42-18-16-14-11-8-5-2/h7,10-11,14-15,17,20-21,23-24,26-27,29-30,32-33,35-36,38-39,41,43,57H,4-6,8-9,12-13,16,18-19,22,25,28,31,34,37,40,42,44-56H2,1-3H3/b10-7-,14-11-,17-15-,21-20-,24-23-,27-26-,30-29-,33-32-,36-35-,39-38-,43-41- |
| InChIKey | YMWNDJKQLFOTLD-PSUBGGKUNA-N |
| Mol Weight | 911.4 g/mol |
| Molecular Formula | C60H94O6 |
| Exact Mass | 910.705041 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | HGbcYQ62x35 |
|---|---|
| Name | TG 8:0_13:1_36:10 |
| Classification | Glycerolipids [GL] |
| Comments | Triacylglyceride |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 910.705040741 u |
| Formula | C60H94O6 |
| InChI | InChI=1S/C60H94O6/c1-4-7-10-13-15-17-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-40-41-43-44-47-50-53-59(62)65-56-57(55-64-58(61)52-49-46-12-9-6-3)66-60(63)54-51-48-45-42-18-16-14-11-8-5-2/h7,10-11,14-15,17,20-21,23-24,26-27,29-30,32-33,35-36,38-39,41,43,57H,4-6,8-9,12-13,16,18-19,22,25,28,31,34,37,40,42,44-56H2,1-3H3/b10-7-,14-11-,17-15-,21-20-,24-23-,27-26-,30-29-,33-32-,36-35-,39-38-,43-41- |
| InChIKey | YMWNDJKQLFOTLD-PSUBGGKUNA-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 | CCCCCCCC(=O)OCC(COC(=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/C\C=C/C\C=C/CC)OC(=O)CCCCCCC\C=C/CCC |
| Sample Comments | theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |