| SpectraBase Spectrum ID |
CELl30S3m8S |
| Name |
SM 31:1;2O(FA 18:2) |
| Classification |
Sphingolipids [SP] |
| Comments |
Acylsphingomyelin |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
922.750290656 u |
| Formula |
C54H103N2O7P |
| InChI |
InChI=1S/C54H103N2O7P/c1-7-10-13-16-19-22-25-27-28-29-32-35-38-41-44-47-54(58)63-52(45-42-39-36-33-31-26-23-20-17-14-11-8-2)51(50-62-64(59,60)61-49-48-56(4,5)6)55-53(57)46-43-40-37-34-30-24-21-18-15-12-9-3/h19,22,25,27,42,45,51-52H,7-18,20-21,23-24,26,28-41,43-44,46-50H2,1-6H3,(H-,55,57,59,60)/b22-19+,27-25+,45-42? |
| InChIKey |
PEARWCBGBWBIHT-JAPFSRHKNA-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 |
CCCCCCCCCCCCCC(=O)NC(COP([O-])(=O)OCC[N+](C)(C)C)C(OC(=O)CCCCCCCC\C=C\C=C\CCCCC)C=CCCCCCCCCCCCC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
