| SpectraBase Spectrum ID |
5q7sUwNHyNs |
| Name |
SM 8:0;2O/22:6 |
| Classification |
Sphingolipids [SP] |
| Comments |
Sphingomyelin |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
636.426724684 u |
| Formula |
C35H61N2O6P |
| InChI |
InChI=1S/C35H61N2O6P/c1-6-8-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-27-29-35(39)36-33(34(38)28-26-9-7-2)32-43-44(40,41)42-31-30-37(3,4)5/h8,10,12-13,15-16,18-19,21-22,24-25,33-34,38H,6-7,9,11,14,17,20,23,26-32H2,1-5H3,(H-,36,39,40,41)/b10-8-,13-12-,16-15-,19-18-,22-21-,25-24- |
| InChIKey |
VJDSKLIVORRTLJ-MTPCXLQNNA-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 |
CCCCCC(O)C(COP([O-])(=O)OCC[N+](C)(C)C)NC(=O)CC\C=C/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 |
