| SpectraBase Spectrum ID |
3pRvOwgXGGH |
| Name |
SM 42:9;3O |
| Classification |
Sphingolipids [SP] |
| Comments |
Sphingomyelin |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
814.562489883 u |
| Formula |
C47H79N2O7P |
| InChI |
InChI=1S/C47H79N2O7P/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-27-28-30-32-34-36-38-40-46(51)48-44(43-56-57(53,54)55-42-41-49(3,4)5)47(52)45(50)39-37-35-33-31-29-19-17-15-13-11-9-7-2/h7-10,14-17,20-21,23-24,26-27,30-33,44-45,47,50,52H,6,11-13,18-19,22,25,28-29,34-43H2,1-5H3,(H-,48,51,53,54)/b9-7+,10-8-,16-14-,17-15+,21-20-,24-23-,27-26-,32-30-,33-31+ |
| InChIKey |
HYYLONNDERHGAK-VNZRCBMBNA-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 |
CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCC(=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 |
