| SpectraBase Compound ID | B3oC5luia61 |
|---|---|
| InChI | InChI=1S/C37H67NO7/c1-6-8-10-12-14-16-18-20-22-24-26-28-36(40)45-33(31-43-30-29-34(37(41)42)38(3,4)5)32-44-35(39)27-25-23-21-19-17-15-13-11-9-7-2/h11-14,33-34H,6-10,15-32H2,1-5H3/b13-11-,14-12- |
| InChIKey | AUAFDQDACZETNM-XSYHWHKQNA-N |
| Mol Weight | 637.9 g/mol |
| Molecular Formula | C37H67NO7 |
| Exact Mass | 637.491753 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | LIN6OIcsiZW |
|---|---|
| Name | DGTS 13:1_14:1 |
| Classification | Glycerolipids [GL] |
| Comments | Diacylglyceryltrimethylhomo-Ser |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 637.491753494 u |
| Formula | C37H67NO7 |
| InChI | InChI=1S/C37H67NO7/c1-6-8-10-12-14-16-18-20-22-24-26-28-36(40)45-33(31-43-30-29-34(37(41)42)38(3,4)5)32-44-35(39)27-25-23-21-19-17-15-13-11-9-7-2/h11-14,33-34H,6-10,15-32H2,1-5H3/b13-11-,14-12- |
| InChIKey | AUAFDQDACZETNM-XSYHWHKQNA-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+H]+ |
| SMILES | CCCC\C=C/CCCCCCCC(=O)OC(COCCC(C([O-])=O)[N+](C)(C)C)COC(=O)CCCCCCC\C=C/CCC |
| Sample Comments | theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |