| SpectraBase Spectrum ID |
FbSkuu5MijN |
| Name |
SM 16:3;2O/18:5 |
| Classification |
Sphingolipids [SP] |
| Comments |
Sphingomyelin |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
688.458024813 u |
| Formula |
C39H65N2O6P |
| InChI |
InChI=1S/C39H65N2O6P/c1-6-8-10-12-14-16-18-19-20-21-23-25-27-29-31-33-39(43)40-37(36-47-48(44,45)46-35-34-41(3,4)5)38(42)32-30-28-26-24-22-17-15-13-11-9-7-2/h8,10-11,13-14,16,19-20,22-25,29-32,37-38,42H,6-7,9,12,15,17-18,21,26-28,33-36H2,1-5H3,(H-,40,43,44,45)/b10-8-,13-11+,16-14-,20-19-,24-22+,25-23-,31-29-,32-30+ |
| InChIKey |
RPXMRQOIQONHTR-NAWAZXNSNA-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 |
CCC\C=C\CC\C=C\CC\C=C\C(O)C(COP([O-])(=O)OCC[N+](C)(C)C)NC(=O)C\C=C/C\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 |
