| SpectraBase Spectrum ID |
79hPUIM3BpE |
| Name |
NAGly 18:2/22:2 |
| Classification |
Fatty acyls [FA] |
| Comments |
N-acyl glycine |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
671.548874450 u |
| Formula |
C42H73NO5 |
| InChI |
InChI=1S/C42H73NO5/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/h11-14,16-17,21,23,39H,3-10,15,18-20,22,24-38H2,1-2H3,(H,43,44)(H,45,46)/b13-11-,14-12-,17-16-,23-21- |
| InChIKey |
ADEKUNMKBHRTBB-CTJHFBSLNA-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 |
OC(=O)CN%20.CCCCC/C=C\C/C=C\CCCC%10CCCCCCCC(=O)%20.CCCCC/C=C\C/C=C\CCCCCCCC(=O)O%10 |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
