| SpectraBase Compound ID | AlqrbHDruDs |
|---|---|
| InChI | InChI=1S/C35H65NO5/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-26-30-35(40)41-32(27-23-6-4-2)28-24-22-25-29-33(37)36-31-34(38)39/h13-14,32H,3-12,15-31H2,1-2H3,(H,36,37)(H,38,39)/b14-13- |
| InChIKey | QKSJHKXKCOUMHB-YPKPFQOONA-N |
| Mol Weight | 579.9 g/mol |
| Molecular Formula | C35H65NO5 |
| Exact Mass | 579.486274 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | F68WTaquhXK |
|---|---|
| Name | NAGly 21:1/12:0 |
| Classification | Fatty acyls [FA] |
| Comments | N-acyl glycine |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 579.486274192 u |
| Formula | C35H65NO5 |
| InChI | InChI=1S/C35H65NO5/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-26-30-35(40)41-32(27-23-6-4-2)28-24-22-25-29-33(37)36-31-34(38)39/h13-14,32H,3-12,15-31H2,1-2H3,(H,36,37)(H,38,39)/b14-13- |
| InChIKey | QKSJHKXKCOUMHB-YPKPFQOONA-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 | OC(=O)CN%20.CCCCCC%10CCCCCC(=O)%20.CCCCCCCCC/C=C\CCCCCCCCCC(=O)O%10 |
| Sample Comments | theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |