| SpectraBase Spectrum ID |
LPuNlZUz1rd |
| Name |
SM 30:1;2O(FA 16:2) |
| Classification |
Sphingolipids [SP] |
| Comments |
Acylsphingomyelin |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
880.703340462 u |
| Formula |
C51H97N2O7P |
| InChI |
InChI=1S/C51H97N2O7P/c1-7-10-13-16-19-22-25-26-29-32-35-38-41-44-51(55)60-49(42-39-36-33-30-27-23-20-17-14-11-8-2)48(47-59-61(56,57)58-46-45-53(4,5)6)52-50(54)43-40-37-34-31-28-24-21-18-15-12-9-3/h26,29,35,38-39,42,48-49H,7-25,27-28,30-34,36-37,40-41,43-47H2,1-6H3,(H-,52,54,56,57)/b29-26-,38-35+,42-39? |
| InChIKey |
TXDVFFXRWKTVTN-KBAYTDDINA-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)CC\C=C\C\C=C/CCCCCCCC)C=CCCCCCCCCCCC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
