| SpectraBase Spectrum ID |
7Q7GYmo3kZQ |
| Name |
SM 20:1;2O/3:0 |
| Classification |
Sphingolipids [SP] |
| Comments |
Sphingomyelin |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
548.395424555 u |
| Formula |
C28H57N2O6P |
| InChI |
InChI=1S/C28H57N2O6P/c1-6-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-27(31)26(29-28(32)7-2)25-36-37(33,34)35-24-23-30(3,4)5/h21-22,26-27,31H,6-20,23-25H2,1-5H3,(H-,29,32,33,34)/b22-21+ |
| InChIKey |
RDWOAXOCIFFDBM-QURGRASLNA-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 |
CCCCCCCCCCCCCCC\C=C\C(O)C(COP([O-])(=O)OCC[N+](C)(C)C)NC(=O)CC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
