| SpectraBase Compound ID | 29UuOYmTq1W |
|---|---|
| InChI | InChI=1S/C41H64N2O7/c1-3-5-7-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-29-33-40(47)50-36(30-26-8-6-4-2)31-27-24-25-28-32-38(45)42-34-39(46)43-37(35-44)41(48)49/h5,7,10-11,13-14,16-17,19-20,22-23,26,30,36-37,44H,3-4,6,8-9,12,15,18,21,24-25,27-29,31-35H2,1-2H3,(H,42,45)(H,43,46)(H,48,49)/b7-5-,11-10-,14-13-,17-16-,20-19-,23-22-,30-26- |
| InChIKey | MCCNEHGUALFIRW-FPQGRDAPNA-N |
| Mol Weight | 697.0 g/mol |
| Molecular Formula | C41H64N2O7 |
| Exact Mass | 696.471352 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | IItlk5k6GNx |
|---|---|
| Name | NAGlySer 22:6/14:1 |
| Classification | Fatty acyls [FA] |
| Comments | N-acyl glycyl serine |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 696.471352402 u |
| Formula | C41H64N2O7 |
| InChI | InChI=1S/C41H64N2O7/c1-3-5-7-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-29-33-40(47)50-36(30-26-8-6-4-2)31-27-24-25-28-32-38(45)42-34-39(46)43-37(35-44)41(48)49/h5,7,10-11,13-14,16-17,19-20,22-23,26,30,36-37,44H,3-4,6,8-9,12,15,18,21,24-25,27-29,31-35H2,1-2H3,(H,42,45)(H,43,46)(H,48,49)/b7-5-,11-10-,14-13-,17-16-,20-19-,23-22-,30-26- |
| InChIKey | MCCNEHGUALFIRW-FPQGRDAPNA-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 | CCCC\C=C/C(CCCCCCC(=O)NCC(=O)NC(CO)C(O)=O)OC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC |
| Sample Comments | theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |