| SpectraBase Spectrum ID |
BO5OGGndaRO |
| Name |
NAGly 13:1/24:2 |
| 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/c1-3-5-7-9-11-13-15-16-17-18-20-23-27-31-36(32-28-24-22-25-29-33-37(41)40-35-38(42)43)45-39(44)34-30-26-21-19-14-12-10-8-6-4-2/h8,10,15-16,18,20,36H,3-7,9,11-14,17,19,21-35H2,1-2H3,(H,40,41)(H,42,43)/b10-8-,16-15-,20-18- |
| InChIKey |
PVCIRJAPMQVNIK-DUDNMCLANA-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.CCCCCCC/C=C\C/C=C\CCCC%10CCCCCCCC(=O)%20.CCC/C=C\CCCCCCCC(=O)O%10 |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
