| SpectraBase Spectrum ID |
9AhoOA35PBw |
| Name |
SM 39:1;2O(FA 16:2) |
| Classification |
Sphingolipids [SP] |
| Comments |
Acylsphingomyelin |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
1006.844191042 u |
| Formula |
C60H115N2O7P |
| InChI |
InChI=1S/C60H115N2O7P/c1-7-10-13-16-19-22-25-28-29-30-31-32-33-35-37-40-43-46-49-52-59(63)61-57(56-68-70(65,66)67-55-54-62(4,5)6)58(51-48-45-42-39-36-27-24-21-18-15-12-9-3)69-60(64)53-50-47-44-41-38-34-26-23-20-17-14-11-8-2/h34,38,44,47-48,51,57-58H,7-33,35-37,39-43,45-46,49-50,52-56H2,1-6H3,(H-,61,63,65,66)/b38-34-,47-44+,51-48? |
| InChIKey |
DRJKVZBRQFYIJA-NCWXGRQNNA-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 |
CCCCCCCCCCCCCCCCCCCCCC(=O)NC(COP([O-])(=O)OCC[N+](C)(C)C)C(OC(=O)CC\C=C\C\C=C/CCCCCCCC)C=CCCCCCCCCCCCC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
