| SpectraBase Compound ID | AyQSZiqITuU |
|---|---|
| InChI | InChI=1S/C42H79NO5/c1-3-5-7-9-11-13-15-16-17-18-20-22-24-29-33-37-42(47)48-39(34-30-26-23-21-19-14-12-10-8-6-4-2)35-31-27-25-28-32-36-40(44)43-38-41(45)46/h21,23,39H,3-20,22,24-38H2,1-2H3,(H,43,44)(H,45,46)/b23-21- |
| InChIKey | LZNPBHYYWRWDCP-LNVKXUELNA-N |
| Mol Weight | 678.1 g/mol |
| Molecular Formula | C42H79NO5 |
| Exact Mass | 677.595825 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | 4bdEW1sAC8e |
|---|---|
| Name | NAGly 18:0/22:1 |
| Classification | Fatty acyls [FA] |
| Comments | N-acyl glycine |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 677.595824643 u |
| Formula | C42H79NO5 |
| InChI | InChI=1S/C42H79NO5/c1-3-5-7-9-11-13-15-16-17-18-20-22-24-29-33-37-42(47)48-39(34-30-26-23-21-19-14-12-10-8-6-4-2)35-31-27-25-28-32-36-40(44)43-38-41(45)46/h21,23,39H,3-20,22,24-38H2,1-2H3,(H,43,44)(H,45,46)/b23-21- |
| InChIKey | LZNPBHYYWRWDCP-LNVKXUELNA-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.CCCCCCCC/C=C\CCCC%10CCCCCCCC(=O)%20.CCCCCCCCCCCCCCCCCC(=O)O%10 |
| Sample Comments | theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |