| SpectraBase Spectrum ID |
BZagO2s5vPx |
| Name |
NAGlySer 18:3/21:2 |
| Classification |
Fatty acyls [FA] |
| Comments |
N-acyl glycyl serine |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
742.549602724 u |
| Formula |
C44H74N2O7 |
| InChI |
InChI=1S/C44H74N2O7/c1-3-5-7-9-11-13-14-15-16-17-18-20-22-28-32-36-43(50)53-39(33-29-25-21-19-12-10-8-6-4-2)34-30-26-23-24-27-31-35-41(48)45-37-42(49)46-40(38-47)44(51)52/h5,7,11,13,15-16,19,21,29,33,39-40,47H,3-4,6,8-10,12,14,17-18,20,22-28,30-32,34-38H2,1-2H3,(H,45,48)(H,46,49)(H,51,52)/b7-5-,13-11-,16-15-,21-19-,33-29- |
| InChIKey |
UMGUCQLESKCAEK-GZGDWNBFNA-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 |
CCCCCC\C=C/C\C=C/C(CCCCCCCCC(=O)NCC(=O)NC(CO)C(O)=O)OC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
