| SpectraBase Spectrum ID |
KyUd6eiwcKq |
| Name |
SM 45:2;2O(FA 18:2) |
| Classification |
Sphingolipids [SP] |
| Comments |
Acylsphingomyelin |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
1116.953741493 u |
| Formula |
C68H129N2O7P |
| InChI |
InChI=1S/C68H129N2O7P/c1-7-10-13-16-19-22-25-28-30-31-32-33-34-35-36-37-38-39-41-42-45-48-51-54-57-60-67(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)61-58-55-52-49-46-43-40-29-26-23-20-17-14-11-8-2/h20,23,26,28-30,56,59,65-66H,7-19,21-22,24-25,27,31-55,57-58,60-64H2,1-6H3,(H-,69,71,73,74)/b23-20+,29-26+,30-28+,59-56? |
| InChIKey |
QCIJDZYBUAKBLK-FKYKQYAQNA-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 |
CCCCCCCCCCCCC=CC(OC(=O)CCCCCCCC\C=C\C=C\CCCCC)C(COP([O-])(=O)OCC[N+](C)(C)C)NC(=O)CCCCCCCCCCCCCCCCC\C=C\CCCCCCCC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
