| SpectraBase Spectrum ID |
1PHrkXSvrVK |
| Name |
SM 33:1;2O/14:0 |
| Classification |
Sphingolipids [SP] |
| Comments |
Sphingomyelin |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
884.771026101 u |
| Formula |
C52H105N2O6P |
| InChI |
InChI=1S/C52H105N2O6P/c1-6-8-10-12-14-16-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-36-37-39-41-43-45-51(55)50(49-60-61(57,58)59-48-47-54(3,4)5)53-52(56)46-44-42-40-38-35-17-15-13-11-9-7-2/h43,45,50-51,55H,6-42,44,46-49H2,1-5H3,(H-,53,56,57,58)/b45-43+ |
| InChIKey |
BRXVDJWPIPRWFL-SKKHQMBANA-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+H]+ |
| SMILES |
CCCCCCCCCCCCCCCCCCCCCCCCCCCC\C=C\C(O)C(COP([O-])(=O)OCC[N+](C)(C)C)NC(=O)CCCCCCCCCCCCC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
