| SpectraBase Compound ID | 87S3eAAt2b1 |
|---|---|
| InChI | InChI=1S/C41H77NO5/c1-3-5-7-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-32-36-41(46)47-38(33-29-8-6-4-2)34-30-27-28-31-35-39(43)42-37-40(44)45/h29,33,38H,3-28,30-32,34-37H2,1-2H3,(H,42,43)(H,44,45)/b33-29- |
| InChIKey | XURMMFITVYBUKE-IYOYZZHUNA-N |
| Mol Weight | 664.1 g/mol |
| Molecular Formula | C41H77NO5 |
| Exact Mass | 663.580175 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | DUJNG7mHYrM |
|---|---|
| Name | NAGly 25:0/14:1 |
| Classification | Fatty acyls [FA] |
| Comments | N-acyl glycine |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 663.580174578 u |
| Formula | C41H77NO5 |
| InChI | InChI=1S/C41H77NO5/c1-3-5-7-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-32-36-41(46)47-38(33-29-8-6-4-2)34-30-27-28-31-35-39(43)42-37-40(44)45/h29,33,38H,3-28,30-32,34-37H2,1-2H3,(H,42,43)(H,44,45)/b33-29- |
| InChIKey | XURMMFITVYBUKE-IYOYZZHUNA-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.CCCC/C=C\C%10CCCCCCC(=O)%20.CCCCCCCCCCCCCCCCCCCCCCCCC(=O)O%10 |
| Sample Comments | theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |