| SpectraBase Spectrum ID |
3uxea1X4usW |
| Name |
SM 31:4;3O |
| Classification |
Sphingolipids [SP] |
| Comments |
Sphingomyelin |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
670.468589496 u |
| Formula |
C36H67N2O7P |
| InChI |
InChI=1S/C36H67N2O7P/c1-6-8-10-12-14-16-18-19-20-22-24-26-28-34(39)36(41)33(32-45-46(42,43)44-31-30-38(3,4)5)37-35(40)29-27-25-23-21-17-15-13-11-9-7-2/h6,8,11,13-14,16,20,22,33-34,36,39,41H,7,9-10,12,15,17-19,21,23-32H2,1-5H3,(H-,37,40,42,43)/b8-6+,13-11-,16-14+,22-20+ |
| InChIKey |
BOCBRHYLXPFDPZ-KFJGMMQVNA-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 |
CCC\C=C/CCCCCCCC(=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 |
