| SpectraBase Spectrum ID |
C5e8QKnnBhC |
| Name |
SM 39:5;3O |
| Classification |
Sphingolipids [SP] |
| Comments |
Sphingomyelin |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
780.578139947 u |
| Formula |
C44H81N2O7P |
| InChI |
InChI=1S/C44H81N2O7P/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-27-29-31-33-35-37-43(48)45-41(40-53-54(50,51)52-39-38-46(3,4)5)44(49)42(47)36-34-32-30-28-26-19-17-15-13-11-9-7-2/h7,9,15-18,21-22,28,30,41-42,44,47,49H,6,8,10-14,19-20,23-27,29,31-40H2,1-5H3,(H-,45,48,50,51)/b9-7+,17-15+,18-16-,22-21-,30-28+ |
| InChIKey |
CCEWOFGLTXNOQC-UXVKLMGYNA-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 |
CCCCCC\C=C/C\C=C/CCCCCCCCCC(=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 |
