| SpectraBase Spectrum ID |
AVaKCu0qxLh |
| Name |
SM 47:3;2O(FA 16:2) |
| Classification |
Sphingolipids [SP] |
| Comments |
Acylsphingomyelin |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
1114.938091428 u |
| Formula |
C68H127N2O7P |
| InChI |
InChI=1S/C68H127N2O7P/c1-7-10-13-16-19-22-25-28-29-30-31-32-33-34-35-36-37-38-39-40-41-43-45-48-51-54-57-60-67(71)69-65(64-76-78(73,74)75-63-62-70(4,5)6)66(59-56-53-50-47-44-27-24-21-18-15-12-9-3)77-68(72)61-58-55-52-49-46-42-26-23-20-17-14-11-8-2/h19,22,28-29,42,46,52,55-56,59,65-66H,7-18,20-21,23-27,30-41,43-45,47-51,53-54,57-58,60-64H2,1-6H3,(H-,69,71,73,74)/b22-19-,29-28-,46-42-,55-52+,59-56? |
| InChIKey |
QGAPZBJOLBIGPX-LEHBIIOWNA-N |
| Ion Polarity |
P |
| 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+H]+ |
| SMILES |
CCCCCCCCCCCCC=CC(OC(=O)CC\C=C\C\C=C/CCCCCCCC)C(COP([O-])(=O)OCC[N+](C)(C)C)NC(=O)CCCCCCCCCCCCCCCCCCC\C=C/C\C=C/CCCCC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
