| SpectraBase Spectrum ID |
JRoWCm9TrLy |
| Name |
NAGly 21:0/18:3 |
| Classification |
Fatty acyls [FA] |
| Comments |
N-acyl glycine |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
659.548874450 u |
| Formula |
C41H73NO5 |
| InChI |
InChI=1S/C41H73NO5/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-21-22-24-26-32-36-41(46)47-38(33-29-25-23-12-10-8-6-4-2)34-30-27-28-31-35-39(43)42-37-40(44)45/h6,8,12,23,29,33,38H,3-5,7,9-11,13-22,24-28,30-32,34-37H2,1-2H3,(H,42,43)(H,44,45)/b8-6-,23-12-,33-29- |
| InChIKey |
XYHJPDODJBHUMT-AFWNITQSNA-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.CC/C=C\C/C=C\C/C=C\C%10CCCCCCC(=O)%20.CCCCCCCCCCCCCCCCCCCCC(=O)O%10 |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
