| SpectraBase Spectrum ID |
68iljl4DT5f |
| Name |
SM 48:3;2O(FA 18:2) |
| Classification |
Sphingolipids [SP] |
| Comments |
Acylsphingomyelin |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
1156.985041622 u |
| Formula |
C71H133N2O7P |
| InChI |
InChI=1S/C71H133N2O7P/c1-7-10-13-16-19-22-25-28-30-31-32-33-34-35-36-37-38-39-40-41-43-45-48-51-54-57-60-63-70(74)72-68(67-79-81(76,77)78-66-65-73(4,5)6)69(62-59-56-53-50-47-44-27-24-21-18-15-12-9-3)80-71(75)64-61-58-55-52-49-46-42-29-26-23-20-17-14-11-8-2/h19-20,22-23,26,28-30,59,62,68-69H,7-18,21,24-25,27,31-58,60-61,63-67H2,1-6H3,(H-,72,74,76,77)/b22-19-,23-20+,29-26+,30-28-,62-59? |
| InChIKey |
LHEGSHYARQWBNU-XBGSRSCPNA-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+CH3COO]- |
| SMILES |
CCCCCCCCCCCCCC=CC(OC(=O)CCCCCCCC\C=C\C=C\CCCCC)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 |
