| SpectraBase Compound ID | 1j9WvbXTqhJ |
|---|---|
| InChI | InChI=1S/C64H102O6/c1-4-7-10-13-16-19-22-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-40-43-45-48-51-54-57-63(66)69-60-61(59-68-62(65)56-53-50-47-44-41-21-18-15-12-9-6-3)70-64(67)58-55-52-49-46-42-23-20-17-14-11-8-5-2/h7,10,15-20,24-25,27-28,30-31,33-34,36-37,39-40,45,48,61H,4-6,8-9,11-14,21-23,26,29,32,35,38,41-44,46-47,49-60H2,1-3H3/b10-7-,18-15-,19-16-,20-17-,25-24-,28-27-,31-30-,34-33-,37-36-,40-39-,48-45- |
| InChIKey | UBHMNNNBCDHWHS-RSAHOLBFNA-N |
| Mol Weight | 967.5 g/mol |
| Molecular Formula | C64H102O6 |
| Exact Mass | 966.767641 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | 8TwwPLqROwD |
|---|---|
| Name | TG 14:1_15:1_32:9 |
| Classification | Glycerolipids [GL] |
| Comments | Triacylglyceride |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 966.767640998 u |
| Formula | C64H102O6 |
| InChI | InChI=1S/C64H102O6/c1-4-7-10-13-16-19-22-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-40-43-45-48-51-54-57-63(66)69-60-61(59-68-62(65)56-53-50-47-44-41-21-18-15-12-9-6-3)70-64(67)58-55-52-49-46-42-23-20-17-14-11-8-5-2/h7,10,15-20,24-25,27-28,30-31,33-34,36-37,39-40,45,48,61H,4-6,8-9,11-14,21-23,26,29,32,35,38,41-44,46-47,49-60H2,1-3H3/b10-7-,18-15-,19-16-,20-17-,25-24-,28-27-,31-30-,34-33-,37-36-,40-39-,48-45- |
| InChIKey | UBHMNNNBCDHWHS-RSAHOLBFNA-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 | CCCCC\C=C/CCCCCCCC(=O)OC(COC(=O)CCCCCCC\C=C/CCCC)COC(=O)CCC\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 |
| Sample Comments | theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |