| SpectraBase Spectrum ID |
7YuwkTyaTBU |
| Name |
SM 48:1;2O(FA 16:2) |
| Classification |
Sphingolipids [SP] |
| Comments |
Acylsphingomyelin |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
1132.985041622 u |
| Formula |
C69H133N2O7P |
| InChI |
InChI=1S/C69H133N2O7P/c1-7-10-13-16-19-22-25-28-29-30-31-32-33-34-35-36-37-38-39-40-41-44-46-49-52-55-58-61-68(72)70-66(65-77-79(74,75)76-64-63-71(4,5)6)67(60-57-54-51-48-45-42-26-23-20-17-14-11-8-2)78-69(73)62-59-56-53-50-47-43-27-24-21-18-15-12-9-3/h43,47,53,56-57,60,66-67H,7-42,44-46,48-52,54-55,58-59,61-65H2,1-6H3,(H-,70,72,74,75)/b47-43-,56-53+,60-57? |
| InChIKey |
IZZFRBDLHMPIFY-LILMENESNA-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+CH3COO]- |
| SMILES |
CCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)NC(COP([O-])(=O)OCC[N+](C)(C)C)C(OC(=O)CC\C=C\C\C=C/CCCCCCCC)C=CCCCCCCCCCCCCC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
