| SpectraBase Compound ID | 82PTPzWIY0Q |
|---|---|
| InChI | InChI=1S/C44H72N2O7/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-22-24-26-32-36-43(50)53-39(33-29-25-23-21-12-10-8-6-4-2)34-30-27-28-31-35-41(48)45-37-42(49)46-40(38-47)44(51)52/h5,7,11,13,15-16,18-19,22,24,29,33,39-40,47H,3-4,6,8-10,12,14,17,20-21,23,25-28,30-32,34-38H2,1-2H3,(H,45,48)(H,46,49)(H,51,52)/b7-5-,13-11-,16-15-,19-18-,24-22-,33-29- |
| InChIKey | IOEVDCWRGHXFSS-KIAYIWNMNA-N |
| Mol Weight | 741.1 g/mol |
| Molecular Formula | C44H72N2O7 |
| Exact Mass | 740.533953 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | Giy7CGoWBHS |
|---|---|
| Name | NAGlySer 20:5/19:1 |
| Classification | Fatty acyls [FA] |
| Comments | N-acyl glycyl serine |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 740.533952659 u |
| Formula | C44H72N2O7 |
| InChI | InChI=1S/C44H72N2O7/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-22-24-26-32-36-43(50)53-39(33-29-25-23-21-12-10-8-6-4-2)34-30-27-28-31-35-41(48)45-37-42(49)46-40(38-47)44(51)52/h5,7,11,13,15-16,18-19,22,24,29,33,39-40,47H,3-4,6,8-10,12,14,17,20-21,23,25-28,30-32,34-38H2,1-2H3,(H,45,48)(H,46,49)(H,51,52)/b7-5-,13-11-,16-15-,19-18-,24-22-,33-29- |
| InChIKey | IOEVDCWRGHXFSS-KIAYIWNMNA-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 | CCCCCCCCC\C=C/C(CCCCCCC(=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 |