| SpectraBase Spectrum ID |
KFN2tPkBLAV |
| Name |
SM 31:1;2O(FA 16:2) |
| Classification |
Sphingolipids [SP] |
| Comments |
Acylsphingomyelin |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
894.718990527 u |
| Formula |
C52H99N2O7P |
| InChI |
InChI=1S/C52H99N2O7P/c1-7-10-13-16-19-22-25-27-30-33-36-39-42-45-52(56)61-50(43-40-37-34-31-29-26-23-20-17-14-11-8-2)49(48-60-62(57,58)59-47-46-54(4,5)6)53-51(55)44-41-38-35-32-28-24-21-18-15-12-9-3/h27,30,36,39-40,43,49-50H,7-26,28-29,31-35,37-38,41-42,44-48H2,1-6H3,(H-,53,55,57,58)/b30-27-,39-36+,43-40? |
| InChIKey |
UYHBGCFAUBVRSM-PRLRIOPQNA-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)CC\C=C\C\C=C/CCCCCCCC)C=CCCCCCCCCCCCC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
