| SpectraBase Spectrum ID |
1s7RxgG69Ul |
| Name |
SM 15:1;2O/18:5 |
| Classification |
Sphingolipids [SP] |
| Comments |
Sphingomyelin |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
678.473674877 u |
| Formula |
C38H67N2O6P |
| InChI |
InChI=1S/C38H67N2O6P/c1-6-8-10-12-14-16-18-19-20-21-22-24-26-28-30-32-38(42)39-36(35-46-47(43,44)45-34-33-40(3,4)5)37(41)31-29-27-25-23-17-15-13-11-9-7-2/h8,10,14,16,19-20,22,24,28-31,36-37,41H,6-7,9,11-13,15,17-18,21,23,25-27,32-35H2,1-5H3,(H-,39,42,43,44)/b10-8-,16-14-,20-19-,24-22-,30-28-,31-29+ |
| InChIKey |
OETCPPGEMDXWTF-FJOFIRGYNA-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 |
CCCCCCCCCC\C=C\C(O)C(COP([O-])(=O)OCC[N+](C)(C)C)NC(=O)C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
