| SpectraBase Spectrum ID |
1GUSuZQJSpc |
| Name |
SM 30:1;2O(FA 20:6) |
| Classification |
Sphingolipids [SP] |
| Comments |
Acylsphingomyelin |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
928.703340462 u |
| Formula |
C55H97N2O7P |
| InChI |
InChI=1S/C55H97N2O7P/c1-7-10-13-16-19-22-25-26-27-28-29-30-33-36-39-42-45-48-55(59)64-53(46-43-40-37-34-31-23-20-17-14-11-8-2)52(51-63-65(60,61)62-50-49-57(4,5)6)56-54(58)47-44-41-38-35-32-24-21-18-15-12-9-3/h10,13,16,19,22,25-30,33,43,46,52-53H,7-9,11-12,14-15,17-18,20-21,23-24,31-32,34-42,44-45,47-51H2,1-6H3,(H-,56,58,60,61)/b13-10-,19-16+,25-22+,27-26-,29-28+,33-30+,46-43? |
| InChIKey |
VKZOFULXISBFIW-DFGDNFFUNA-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)CCCCC\C=C\C=C\C=C/C=C/C=C/C=C\CC)C=CCCCCCCCCCCC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
