| SpectraBase Spectrum ID |
9vK5DCGTQ6s |
| Name |
AHexCer (O-16:3)16:1;2O/20:2;O |
| Classification |
Sphingolipids [SP] |
| Comments |
Acylhexosylceramide |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
971.742548446 u |
| Formula |
C58H101NO10 |
| InChI |
InChI=1S/C58H101NO10/c1-4-7-10-13-16-19-22-24-25-26-28-30-33-36-39-42-45-51(62)57(66)59-49(50(61)44-41-38-35-32-29-21-18-15-12-9-6-3)48-67-58-56(55(65)54(64)52(47-60)68-58)69-53(63)46-43-40-37-34-31-27-23-20-17-14-11-8-5-2/h8,11,14,16-17,19-20,23-25,41,44,49-52,54-56,58,60-62,64-65H,4-7,9-10,12-13,15,18,21-22,26-40,42-43,45-48H2,1-3H3,(H,59,66)/b11-8+,17-14+,19-16-,23-20-,25-24-,44-41? |
| InChIKey |
UAPRZIKODOUAJD-NYDUDDAFNA-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 |
CCCCCCCCCCCC=CC(O)C(COC1OC(CO)C(O)C(O)C1OC(=O)CCCCCCC\C=C/C=C/C=C/CC)NC(=O)C(O)CCCCCCCC\C=C/C\C=C/CCCCC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
