| SpectraBase Spectrum ID |
LLx4L0vNu7I |
| Name |
SM 38:0;2O/16:4 |
| Classification |
Sphingolipids [SP] |
| Comments |
Sphingomyelin |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
976.833626359 u |
| Formula |
C59H113N2O6P |
| InChI |
InChI=1S/C59H113N2O6P/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-41-42-44-46-48-50-52-58(62)57(56-67-68(64,65)66-55-54-61(3,4)5)60-59(63)53-51-49-47-45-43-40-19-17-15-13-11-9-7-2/h9,11,15,17,40,43,47,49,57-58,62H,6-8,10,12-14,16,18-39,41-42,44-46,48,50-56H2,1-5H3,(H-,60,63,64,65)/b11-9-,17-15-,43-40-,49-47- |
| InChIKey |
DNKZVUQLJLSOMA-ZOJFVBNLNA-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+HCOO]- |
| SMILES |
CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(O)C(COP([O-])(=O)OCC[N+](C)(C)C)NC(=O)CC\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 |
