| SpectraBase Compound ID | 3hW1SC3bE11 |
|---|---|
| InChI | InChI=1S/C36H67NO5/c1-3-5-7-9-11-13-15-17-20-24-28-33(29-25-21-19-22-26-30-34(38)37-32-35(39)40)42-36(41)31-27-23-18-16-14-12-10-8-6-4-2/h8,10,33H,3-7,9,11-32H2,1-2H3,(H,37,38)(H,39,40)/b10-8- |
| InChIKey | KOKYSCLECDYHKH-NTMALXAHNA-N |
| Mol Weight | 593.9 g/mol |
| Molecular Formula | C36H67NO5 |
| Exact Mass | 593.501924 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | 5Gg7L2IN2cD |
|---|---|
| Name | NAGly 13:1/21:0 |
| Classification | Fatty acyls [FA] |
| Comments | N-acyl glycine |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 593.501924256 u |
| Formula | C36H67NO5 |
| InChI | InChI=1S/C36H67NO5/c1-3-5-7-9-11-13-15-17-20-24-28-33(29-25-21-19-22-26-30-34(38)37-32-35(39)40)42-36(41)31-27-23-18-16-14-12-10-8-6-4-2/h8,10,33H,3-7,9,11-32H2,1-2H3,(H,37,38)(H,39,40)/b10-8- |
| InChIKey | KOKYSCLECDYHKH-NTMALXAHNA-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.CCCCCCCCCCCCC%10CCCCCCCC(=O)%20.CCC/C=C\CCCCCCCC(=O)O%10 |
| Sample Comments | theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |