| SpectraBase Spectrum ID |
4fV5ScfQl0m |
| Name |
AHexCer (O-16:2)17:1;2O/26:2;O |
| Classification |
Sphingolipids [SP] |
| Comments |
Acylhexosylceramide |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
1071.867748961 u |
| Formula |
C65H117NO10 |
| InChI |
InChI=1S/C65H117NO10/c1-4-7-10-13-16-19-22-25-26-27-28-29-30-31-32-33-35-37-40-43-46-49-52-58(69)64(73)66-56(57(68)51-48-45-42-39-36-24-21-18-15-12-9-6-3)55-74-65-63(62(72)61(71)59(54-67)75-65)76-60(70)53-50-47-44-41-38-34-23-20-17-14-11-8-5-2/h16,19,25-26,34,38,44,47-48,51,56-59,61-63,65,67-69,71-72H,4-15,17-18,20-24,27-33,35-37,39-43,45-46,49-50,52-55H2,1-3H3,(H,66,73)/b19-16-,26-25-,38-34-,47-44+,51-48? |
| InChIKey |
JGXAAAYVVWTVEA-ZNYDXWKCNA-N |
| Ion Polarity |
P |
| 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+H]+ |
| SMILES |
CCCCCCCCCCCCC=CC(O)C(COC1OC(CO)C(O)C(O)C1OC(=O)CC\C=C\C\C=C/CCCCCCCC)NC(=O)C(O)CCCCCCCCCCCCCC\C=C/C\C=C/CCCCC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
