| SpectraBase Compound ID | E3WXGu51o6D |
|---|---|
| InChI | InChI=1S/C39H73NO5/c1-3-5-7-9-11-13-15-17-19-21-26-30-34-39(44)45-36(31-27-23-20-18-16-14-12-10-8-6-4-2)32-28-24-22-25-29-33-37(41)40-35-38(42)43/h18,20,36H,3-17,19,21-35H2,1-2H3,(H,40,41)(H,42,43)/b20-18- |
| InChIKey | JEEVURTUGWIUPB-ZZEZOPTANA-N |
| Mol Weight | 636.0 g/mol |
| Molecular Formula | C39H73NO5 |
| Exact Mass | 635.548874 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | 5slqTpVq23R |
|---|---|
| Name | NAGly 15:0/22:1 |
| Classification | Fatty acyls [FA] |
| Comments | N-acyl glycine |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 635.548874450 u |
| Formula | C39H73NO5 |
| InChI | InChI=1S/C39H73NO5/c1-3-5-7-9-11-13-15-17-19-21-26-30-34-39(44)45-36(31-27-23-20-18-16-14-12-10-8-6-4-2)32-28-24-22-25-29-33-37(41)40-35-38(42)43/h18,20,36H,3-17,19,21-35H2,1-2H3,(H,40,41)(H,42,43)/b20-18- |
| InChIKey | JEEVURTUGWIUPB-ZZEZOPTANA-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 | OC(=O)CN%20.CCCCCCCC/C=C\CCCC%10CCCCCCCC(=O)%20.CCCCCCCCCCCCCCC(=O)O%10 |
| Sample Comments | theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |