| SpectraBase Compound ID | K3JojtvI8Nn |
|---|---|
| InChI | InChI=1S/C47H84O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-46(49)52-43-44(42-51-45(48)39-36-33-30-27-24-21-18-15-12-9-6-3)53-47(50)41-38-35-32-29-26-23-20-17-14-11-8-5-2/h15-20,44H,4-14,21-43H2,1-3H3/b18-15-,19-16-,20-17- |
| InChIKey | JDMONTWILRSCEC-QMJZYSMNNA-N |
| Mol Weight | 745.2 g/mol |
| Molecular Formula | C47H84O6 |
| Exact Mass | 744.62679 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | 1UxMlf1zXyZ |
|---|---|
| Name | TG 14:1_15:1_15:1 |
| Classification | Glycerolipids [GL] |
| Comments | Triacylglyceride |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 744.626790419 u |
| Formula | C47H84O6 |
| InChI | InChI=1S/C47H84O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-46(49)52-43-44(42-51-45(48)39-36-33-30-27-24-21-18-15-12-9-6-3)53-47(50)41-38-35-32-29-26-23-20-17-14-11-8-5-2/h15-20,44H,4-14,21-43H2,1-3H3/b18-15-,19-16-,20-17- |
| InChIKey | JDMONTWILRSCEC-QMJZYSMNNA-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 | CCCCC\C=C/CCCCCCCC(=O)OCC(COC(=O)CCCCCCC\C=C/CCCC)OC(=O)CCCCCCC\C=C/CCCCC |
| Sample Comments | theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |