| SpectraBase Spectrum ID |
B4nDCusoIDy |
| Name |
SM 22:1;2O/18:5 |
| Classification |
Sphingolipids [SP] |
| Comments |
Sphingomyelin |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
776.583225328 u |
| Formula |
C45H81N2O6P |
| InChI |
InChI=1S/C45H81N2O6P/c1-6-8-10-12-14-16-18-20-22-23-25-26-28-30-32-34-36-38-44(48)43(42-53-54(50,51)52-41-40-47(3,4)5)46-45(49)39-37-35-33-31-29-27-24-21-19-17-15-13-11-9-7-2/h9,11,15,17,21,24,29,31,35-38,43-44,48H,6-8,10,12-14,16,18-20,22-23,25-28,30,32-34,39-42H2,1-5H3,(H-,46,49,50,51)/b11-9-,17-15-,24-21-,31-29-,37-35-,38-36+ |
| InChIKey |
QHUMFFZUDQNJAE-QCGOVNSNNA-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 |
CCCCCCCCCCCCCCCCC\C=C\C(O)C(COP([O-])(=O)OCC[N+](C)(C)C)NC(=O)C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
