| SpectraBase Spectrum ID |
yE1zZIJbno |
| Name |
SM 34:1;2O/24:0 |
| Classification |
Sphingolipids [SP] |
| Comments |
Sphingomyelin |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
1038.943176809 u |
| Formula |
C63H127N2O6P |
| InChI |
InChI=1S/C63H127N2O6P/c1-6-8-10-12-14-16-18-20-22-24-26-28-29-30-31-32-33-34-35-37-38-40-42-44-46-48-50-52-54-56-62(66)61(60-71-72(68,69)70-59-58-65(3,4)5)64-63(67)57-55-53-51-49-47-45-43-41-39-36-27-25-23-21-19-17-15-13-11-9-7-2/h54,56,61-62,66H,6-53,55,57-60H2,1-5H3,(H-,64,67,68,69)/b56-54+ |
| InChIKey |
ORMCOBVCWLSGBQ-JFHLGGJVNA-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 |
CCCCCCCCCCCCCCCCCCCCCCCCCCCCC\C=C\C(O)C(COP([O-])(=O)OCC[N+](C)(C)C)NC(=O)CCCCCCCCCCCCCCCCCCCCCCC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
