| SpectraBase Compound ID | 55nxnGpDJWv |
|---|---|
| InChI | InChI=1S/C45H74N2O7/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-21-23-29-33-37-44(51)54-40(34-30-26-22-12-10-8-6-4-2)35-31-27-24-25-28-32-36-42(49)46-38-43(50)47-41(39-48)45(52)53/h5,7,11,13,15-16,18-19,21,23,30,34,40-41,48H,3-4,6,8-10,12,14,17,20,22,24-29,31-33,35-39H2,1-2H3,(H,46,49)(H,47,50)(H,52,53)/b7-5-,13-11-,16-15-,19-18-,23-21-,34-30- |
| InChIKey | JBARVEOCKXTCQL-LDKGJLNHNA-N |
| Mol Weight | 755.1 g/mol |
| Molecular Formula | C45H74N2O7 |
| Exact Mass | 754.549603 g/mol |
Mass Spectrum (LC)
View the Full Spectrum for FREE!
The full spectrum can only be viewed using a FREE account.
| SpectraBase Spectrum ID | 1nFBNzz9z2A |
|---|---|
| Name | NAGlySer 20:5/20:1 |
| Classification | Fatty acyls [FA] |
| Comments | N-acyl glycyl serine |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 754.549602724 u |
| Formula | C45H74N2O7 |
| InChI | InChI=1S/C45H74N2O7/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-21-23-29-33-37-44(51)54-40(34-30-26-22-12-10-8-6-4-2)35-31-27-24-25-28-32-36-42(49)46-38-43(50)47-41(39-48)45(52)53/h5,7,11,13,15-16,18-19,21,23,30,34,40-41,48H,3-4,6,8-10,12,14,17,20,22,24-29,31-33,35-39H2,1-2H3,(H,46,49)(H,47,50)(H,52,53)/b7-5-,13-11-,16-15-,19-18-,23-21-,34-30- |
| InChIKey | JBARVEOCKXTCQL-LDKGJLNHNA-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 | CCCCCCCC\C=C/C(CCCCCCCCC(=O)NCC(=O)NC(CO)C(O)=O)OC(=O)CCC\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 |