| SpectraBase Spectrum ID |
H44CKdaKQ0e |
| Name |
NAGly 18:1/19:2 |
| Classification |
Fatty acyls [FA] |
| Comments |
N-acyl glycine |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
631.517574321 u |
| Formula |
C39H69NO5 |
| InChI |
InChI=1S/C39H69NO5/c1-3-5-7-9-11-13-14-15-16-17-18-20-22-24-30-34-39(44)45-36(31-27-23-21-19-12-10-8-6-4-2)32-28-25-26-29-33-37(41)40-35-38(42)43/h15-16,19,21,27,31,36H,3-14,17-18,20,22-26,28-30,32-35H2,1-2H3,(H,40,41)(H,42,43)/b16-15-,21-19-,31-27- |
| InChIKey |
NDQOAZJOFOBFTQ-TXWGFKNTNA-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.CCCCCC/C=C\C/C=C\C%10CCCCCCC(=O)%20.CCCCCCCC/C=C\CCCCCCCC(=O)O%10 |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
