| SpectraBase Spectrum ID |
4U4jmpBlqMN |
| Name |
AHexCer (O-16:2)17:1;2O/28:2;O |
| Classification |
Sphingolipids [SP] |
| Comments |
Acylhexosylceramide |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
1099.899049090 u |
| Formula |
C67H121NO10 |
| InChI |
InChI=1S/C67H121NO10/c1-4-7-10-13-16-19-22-25-26-27-28-29-30-31-32-33-34-35-37-39-42-45-48-51-54-60(71)66(75)68-58(59(70)53-50-47-44-41-38-24-21-18-15-12-9-6-3)57-76-67-65(64(74)63(73)61(56-69)77-67)78-62(72)55-52-49-46-43-40-36-23-20-17-14-11-8-5-2/h16,19,25-26,36,40,46,49-50,53,58-61,63-65,67,69-71,73-74H,4-15,17-18,20-24,27-35,37-39,41-45,47-48,51-52,54-57H2,1-3H3,(H,68,75)/b19-16-,26-25-,40-36-,49-46+,53-50? |
| InChIKey |
LQJVPBKALZXIRH-CGSTVAAGNA-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 |
CCCCCCCCCCCCC=CC(O)C(COC1OC(CO)C(O)C(O)C1OC(=O)CC\C=C\C\C=C/CCCCCCCC)NC(=O)C(O)CCCCCCCCCCCCCCCC\C=C/C\C=C/CCCCC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
