| SpectraBase Spectrum ID |
HMPjGZv1ULY |
| Name |
NAGlySer 16:1/24:0 |
| Classification |
Fatty acyls [FA] |
| Comments |
N-acyl glycyl serine |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
764.627853046 u |
| Formula |
C45H84N2O7 |
| InChI |
InChI=1S/C45H84N2O7/c1-3-5-7-9-11-13-15-17-19-21-23-26-30-34-40(54-44(51)37-33-29-24-22-20-18-16-14-12-10-8-6-4-2)35-31-27-25-28-32-36-42(49)46-38-43(50)47-41(39-48)45(52)53/h14,16,40-41,48H,3-13,15,17-39H2,1-2H3,(H,46,49)(H,47,50)(H,52,53)/b16-14- |
| InChIKey |
AWRCVCUJXFGHJS-PEZBUJJGNA-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 |
CCCCCCCCCCCCCCCC(CCCCCCCC(=O)NCC(=O)NC(CO)C(O)=O)OC(=O)CCCCCCC\C=C/CCCCCC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
