| SpectraBase Spectrum ID |
9XixCAZQkEy |
| Name |
SM 45:3;3O |
| Classification |
Sphingolipids [SP] |
| Comments |
Sphingomyelin |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
868.703340462 u |
| Formula |
C50H97N2O7P |
| InChI |
InChI=1S/C50H97N2O7P/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-27-28-29-30-31-33-35-37-39-41-43-49(54)51-47(46-59-60(56,57)58-45-44-52(3,4)5)50(55)48(53)42-40-38-36-34-32-19-17-15-13-11-9-7-2/h7,9,15,17,34,36,47-48,50,53,55H,6,8,10-14,16,18-33,35,37-46H2,1-5H3,(H-,51,54,56,57)/b9-7+,17-15+,36-34+ |
| InChIKey |
BTEOMTXCMIPTGQ-SMPGVUJTNA-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 |
CCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)NC(COP([O-])(=O)OCC[N+](C)(C)C)C(O)C(O)CCC\C=C\CC\C=C\CC\C=C\C |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
