| SpectraBase Compound ID | 6aCTCgdHIyd |
|---|---|
| InChI | InChI=1S/C63H100O6/c1-4-7-10-13-16-19-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-40-41-42-45-47-50-53-56-62(65)68-59-60(69-63(66)57-54-51-48-44-21-18-15-12-9-6-3)58-67-61(64)55-52-49-46-43-20-17-14-11-8-5-2/h7,10-12,14-16,19,23-24,26-27,29-30,32-33,35-36,38-39,41-42,60H,4-6,8-9,13,17-18,20-22,25,28,31,34,37,40,43-59H2,1-3H3/b10-7-,14-11-,15-12-,19-16-,24-23-,27-26-,30-29-,33-32-,36-35-,39-38-,42-41- |
| InChIKey | MSQHVWXLZXRSIB-WXFVAXSLNA-N |
| Mol Weight | 953.5 g/mol |
| Molecular Formula | C63H100O6 |
| Exact Mass | 952.751991 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | 3TmcZPzbBlj |
|---|---|
| Name | TG 13:1_13:1_34:9 |
| Classification | Glycerolipids [GL] |
| Comments | Triacylglyceride |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 952.751990934 u |
| Formula | C63H100O6 |
| InChI | InChI=1S/C63H100O6/c1-4-7-10-13-16-19-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-40-41-42-45-47-50-53-56-62(65)68-59-60(69-63(66)57-54-51-48-44-21-18-15-12-9-6-3)58-67-61(64)55-52-49-46-43-20-17-14-11-8-5-2/h7,10-12,14-16,19,23-24,26-27,29-30,32-33,35-36,38-39,41-42,60H,4-6,8-9,13,17-18,20-22,25,28,31,34,37,40,43-59H2,1-3H3/b10-7-,14-11-,15-12-,19-16-,24-23-,27-26-,30-29-,33-32-,36-35-,39-38-,42-41- |
| InChIKey | MSQHVWXLZXRSIB-WXFVAXSLNA-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 | CCC\C=C/CCCCCCCC(=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/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 |