| SpectraBase Spectrum ID |
FJiZennvM93 |
| Name |
SM 12:0;2O/20:1 |
| Classification |
Sphingolipids [SP] |
| Comments |
Sphingomyelin |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
674.536275135 u |
| Formula |
C37H75N2O6P |
| InChI |
InChI=1S/C37H75N2O6P/c1-6-8-10-12-14-15-16-17-18-19-20-21-22-23-25-27-29-31-37(41)38-35(36(40)30-28-26-24-13-11-9-7-2)34-45-46(42,43)44-33-32-39(3,4)5/h17-18,35-36,40H,6-16,19-34H2,1-5H3,(H-,38,41,42,43)/b18-17- |
| InChIKey |
QCKLMHIRVOUOEN-ZCXUNETKNA-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 |
CCCCCCCCCC(O)C(COP([O-])(=O)OCC[N+](C)(C)C)NC(=O)CCCCCCCCC\C=C/CCCCCCCC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
