| SpectraBase Spectrum ID |
9pfDUuLo6dg |
| Name |
SM 12:1;2O/13:1 |
| Classification |
Sphingolipids [SP] |
| Comments |
Sphingomyelin |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
574.411074620 u |
| Formula |
C30H59N2O6P |
| InChI |
InChI=1S/C30H59N2O6P/c1-6-8-10-12-14-15-16-18-20-22-24-30(34)31-28(29(33)23-21-19-17-13-11-9-7-2)27-38-39(35,36)37-26-25-32(3,4)5/h10,12,21,23,28-29,33H,6-9,11,13-20,22,24-27H2,1-5H3,(H-,31,34,35,36)/b12-10-,23-21+ |
| InChIKey |
JFRTVOBYNMNKNT-IENFNEAJNA-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 |
CCCCCCC\C=C\C(O)C(COP([O-])(=O)OCC[N+](C)(C)C)NC(=O)CCCCCCC\C=C/CCC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
