| SpectraBase Compound ID | F9Nh5rSWtHi |
|---|---|
| InChI | InChI=1S/C42H65NO5/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-21-22-23-25-27-33-37-42(47)48-39(34-30-26-24-12-10-8-6-4-2)35-31-28-29-32-36-40(44)43-38-41(45)46/h5,7,11-13,15-16,18-19,21-22,24-25,27,30,34,39H,3-4,6,8-10,14,17,20,23,26,28-29,31-33,35-38H2,1-2H3,(H,43,44)(H,45,46)/b7-5-,13-11-,16-15-,19-18-,22-21-,24-12-,27-25-,34-30- |
| InChIKey | SPDDQLULCTYAGE-MBCHGKFBNA-N |
| Mol Weight | 664.0 g/mol |
| Molecular Formula | C42H65NO5 |
| Exact Mass | 663.486274 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | Hth6QNdCywy |
|---|---|
| Name | NAGly 22:6/18:2 |
| Classification | Fatty acyls [FA] |
| Comments | N-acyl glycine |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 663.486274192 u |
| Formula | C42H65NO5 |
| InChI | InChI=1S/C42H65NO5/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-21-22-23-25-27-33-37-42(47)48-39(34-30-26-24-12-10-8-6-4-2)35-31-28-29-32-36-40(44)43-38-41(45)46/h5,7,11-13,15-16,18-19,21-22,24-25,27,30,34,39H,3-4,6,8-10,14,17,20,23,26,28-29,31-33,35-38H2,1-2H3,(H,43,44)(H,45,46)/b7-5-,13-11-,16-15-,19-18-,22-21-,24-12-,27-25-,34-30- |
| InChIKey | SPDDQLULCTYAGE-MBCHGKFBNA-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.CCCCC/C=C\C/C=C\C%10CCCCCCC(=O)%20.CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)O%10 |
| Sample Comments | theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |