| SpectraBase Spectrum ID |
2nxL7ju220N |
| Name |
SM 36:1;2O/18:5 |
| Classification |
Sphingolipids [SP] |
| Comments |
Sphingomyelin |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
972.802326230 u |
| Formula |
C59H109N2O6P |
| InChI |
InChI=1S/C59H109N2O6P/c1-6-8-10-12-14-16-18-20-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-39-40-42-44-46-48-50-52-58(62)57(56-67-68(64,65)66-55-54-61(3,4)5)60-59(63)53-51-49-47-45-43-41-38-21-19-17-15-13-11-9-7-2/h9,11,15,17,21,38,43,45,49-52,57-58,62H,6-8,10,12-14,16,18-20,22-37,39-42,44,46-48,53-56H2,1-5H3,(H-,60,63,64,65)/b11-9-,17-15-,38-21-,45-43-,51-49-,52-50+ |
| InChIKey |
UKNYFCKBIAPEJG-GATRHDBNNA-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 |
CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC\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 |
