| SpectraBase Spectrum ID |
AJFM6Fr5wVz |
| Name |
NAGlySer 25:0/26:4 |
| Classification |
Fatty acyls [FA] |
| Comments |
N-acyl glycyl serine |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
912.753053561 u |
| Formula |
C56H100N2O7 |
| InChI |
InChI=1S/C56H100N2O7/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-25-27-29-31-33-35-40-44-48-55(62)65-51(45-41-37-34-32-30-28-26-18-16-14-12-10-8-6-4-2)46-42-38-36-39-43-47-53(60)57-49-54(61)58-52(50-59)56(63)64/h6,8,12,14,18,26,30,32,51-52,59H,3-5,7,9-11,13,15-17,19-25,27-29,31,33-50H2,1-2H3,(H,57,60)(H,58,61)(H,63,64)/b8-6-,14-12-,26-18-,32-30- |
| InChIKey |
GDAJMKQXIMABRA-RTJQQRHRNA-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 |
CCCCCCCCCCCCCCCCCCCCCCCCC(=O)OC(CCCCCCCC(=O)NCC(=O)NC(CO)C(O)=O)CCCC\C=C/C\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 |
