| SpectraBase Spectrum ID |
FUCUiY4qaWu |
| Name |
SM 32:3;2O(FA 26:2) |
| Classification |
Sphingolipids [SP] |
| Comments |
Acylsphingomyelin |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
1044.859841106 u |
| Formula |
C63H117N2O7P |
| InChI |
InChI=1S/C63H117N2O7P/c1-7-10-13-16-19-22-25-27-28-29-30-31-32-33-34-35-36-38-41-44-47-50-53-56-63(67)72-61(54-51-48-45-42-39-24-21-18-15-12-9-3)60(59-71-73(68,69)70-58-57-65(4,5)6)64-62(66)55-52-49-46-43-40-37-26-23-20-17-14-11-8-2/h19,22,27-28,37,40,46,49,51,54,60-61H,7-18,20-21,23-26,29-36,38-39,41-45,47-48,50,52-53,55-59H2,1-6H3,(H-,64,66,68,69)/b22-19-,28-27-,40-37-,49-46+,54-51? |
| InChIKey |
XUFHPNLMCCPLPX-RCLFLAOUNA-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 |
CCCCCCCCCCCC=CC(OC(=O)CCCCCCCCCCCCCCC\C=C/C\C=C/CCCCC)C(COP([O-])(=O)OCC[N+](C)(C)C)NC(=O)CC\C=C\C\C=C/CCCCCCCC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
