| SpectraBase Spectrum ID |
EyeFFpcxw3i |
| Name |
SM 41:4;2O(FA 16:2) |
| Classification |
Sphingolipids [SP] |
| Comments |
Acylsphingomyelin |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
1028.828540978 u |
| Formula |
C62H113N2O7P |
| InChI |
InChI=1S/C62H113N2O7P/c1-7-10-13-16-19-22-25-28-29-30-31-32-33-34-35-37-39-42-45-48-51-54-61(65)63-59(58-70-72(67,68)69-57-56-64(4,5)6)60(53-50-47-44-41-38-27-24-21-18-15-12-9-3)71-62(66)55-52-49-46-43-40-36-26-23-20-17-14-11-8-2/h19,22,28-29,31-32,36,40,46,49-50,53,59-60H,7-18,20-21,23-27,30,33-35,37-39,41-45,47-48,51-52,54-58H2,1-6H3,(H-,63,65,67,68)/b22-19-,29-28-,32-31-,40-36-,49-46+,53-50? |
| InChIKey |
GQGXRZYKKQRCRA-FTVZULSJNA-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+CH3COO]- |
| SMILES |
CCCCCCCCCCCCC=CC(OC(=O)CC\C=C\C\C=C/CCCCCCCC)C(COP([O-])(=O)OCC[N+](C)(C)C)NC(=O)CCCCCCCCCC\C=C/C\C=C/C\C=C/CCCCC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
