| SpectraBase Spectrum ID |
DVTFl2OZuKM |
| Name |
SM 32:4;2O(FA 16:0) |
| Classification |
Sphingolipids [SP] |
| Comments |
Acylsphingomyelin |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
906.718990527 u |
| Formula |
C53H99N2O7P |
| InChI |
InChI=1S/C53H99N2O7P/c1-7-10-13-16-19-22-25-27-30-33-36-39-42-45-52(56)54-50(49-61-63(58,59)60-48-47-55(4,5)6)51(44-41-38-35-32-29-24-21-18-15-12-9-3)62-53(57)46-43-40-37-34-31-28-26-23-20-17-14-11-8-2/h10,13,16,19,22,25,41,44,50-51H,7-9,11-12,14-15,17-18,20-21,23-24,26-40,42-43,45-49H2,1-6H3,(H-,54,56,58,59)/b13-10+,19-16+,25-22-,44-41? |
| InChIKey |
WSXHOJILJMURQW-RLOMQIGTNA-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 |
CCCCCCCCCCCCCCCC(=O)OC(C=CCCCCCCCCCCC)C(COP([O-])(=O)OCC[N+](C)(C)C)NC(=O)CCCCCCC\C=C/C=C/C=C/CC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
