| SpectraBase Spectrum ID |
LNRvwONlCON |
| Name |
SM 41:4;2O(FA 18:2) |
| Classification |
Sphingolipids [SP] |
| Comments |
Acylsphingomyelin |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
1056.859841106 u |
| Formula |
C64H117N2O7P |
| InChI |
InChI=1S/C64H117N2O7P/c1-7-10-13-16-19-22-25-28-30-31-32-33-34-35-37-38-41-44-47-50-53-56-63(67)65-61(60-72-74(69,70)71-59-58-66(4,5)6)62(55-52-49-46-43-40-27-24-21-18-15-12-9-3)73-64(68)57-54-51-48-45-42-39-36-29-26-23-20-17-14-11-8-2/h19-20,22-23,26,28-30,32-33,52,55,61-62H,7-18,21,24-25,27,31,34-51,53-54,56-60H2,1-6H3,(H-,65,67,69,70)/b22-19-,23-20+,29-26+,30-28-,33-32-,55-52? |
| InChIKey |
BMUKMINADQVYNV-PCTYEHSSNA-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)CCCCCCCCCC\C=C/C\C=C/C\C=C/CCCCC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
