| SpectraBase Compound ID | yV75DItla6 |
|---|---|
| InChI | InChI=1S/C39H74N2O7/c1-3-5-7-9-11-13-14-16-17-20-24-28-34(48-38(45)31-27-23-18-15-12-10-8-6-4-2)29-25-21-19-22-26-30-36(43)40-32-37(44)41-35(33-42)39(46)47/h34-35,42H,3-33H2,1-2H3,(H,40,43)(H,41,44)(H,46,47) |
| InChIKey | RKJGLCRTSJDNSF-UHFFFAOYNA-N |
| Mol Weight | 683.0 g/mol |
| Molecular Formula | C39H74N2O7 |
| Exact Mass | 682.549603 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | HqM7detAhZR |
|---|---|
| Name | NAGlySer 12:0/22:0 |
| Classification | Fatty acyls [FA] |
| Comments | N-acyl glycyl serine |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 682.549602724 u |
| Formula | C39H74N2O7 |
| InChI | InChI=1S/C39H74N2O7/c1-3-5-7-9-11-13-14-16-17-20-24-28-34(48-38(45)31-27-23-18-15-12-10-8-6-4-2)29-25-21-19-22-26-30-36(43)40-32-37(44)41-35(33-42)39(46)47/h34-35,42H,3-33H2,1-2H3,(H,40,43)(H,41,44)(H,46,47) |
| InChIKey | RKJGLCRTSJDNSF-UHFFFAOYNA-N |
| Ion Polarity | N |
| 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 | CCCCCCCCCCCCCC(CCCCCCCC(=O)NCC(=O)NC(CO)C(O)=O)OC(=O)CCCCCCCCCCC |
| Sample Comments | theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |