| SpectraBase Spectrum ID |
Brdo7vituqC |
| Name |
SM 32:4;2O(FA 20:1) |
| Classification |
Sphingolipids [SP] |
| Comments |
Acylsphingomyelin |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
960.765940720 u |
| Formula |
C57H105N2O7P |
| InChI |
InChI=1S/C57H105N2O7P/c1-7-10-13-16-19-22-25-27-28-29-30-32-35-38-41-44-47-50-57(61)66-55(48-45-42-39-36-33-24-21-18-15-12-9-3)54(53-65-67(62,63)64-52-51-59(4,5)6)58-56(60)49-46-43-40-37-34-31-26-23-20-17-14-11-8-2/h11,14,17,20,23,26-28,45,48,54-55H,7-10,12-13,15-16,18-19,21-22,24-25,29-44,46-47,49-53H2,1-6H3,(H-,58,60,62,63)/b14-11+,20-17+,26-23-,28-27+,48-45? |
| InChIKey |
DZFGLBOFAXFXMH-SSXMLTEJNA-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 |
CCCCCCCCCCCC=CC(OC(=O)CCCCCCCCC\C=C\CCCCCCCC)C(COP([O-])(=O)OCC[N+](C)(C)C)NC(=O)CCCCCCC\C=C/C=C/C=C/CC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
