| SpectraBase Spectrum ID |
EGYrMVkAfcH |
| Name |
AHexCer (O-30:2)18:1;2O/20:3;O |
| Classification |
Sphingolipids [SP] |
| Comments |
Acylhexosylceramide |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
1195.992949477 u |
| Formula |
C74H133NO10 |
| InChI |
InChI=1S/C74H133NO10/c1-4-7-10-13-16-19-22-25-27-29-30-31-32-33-34-35-36-37-38-39-41-44-47-50-53-56-59-62-69(79)85-72-71(81)70(80)68(63-76)84-74(72)83-64-65(66(77)60-57-54-51-48-45-42-24-21-18-15-12-9-6-3)75-73(82)67(78)61-58-55-52-49-46-43-40-28-26-23-20-17-14-11-8-5-2/h16-17,19-20,25-28,43,46,57,60,65-68,70-72,74,76-78,80-81H,4-15,18,21-24,29-42,44-45,47-56,58-59,61-64H2,1-3H3,(H,75,82)/b19-16-,20-17-,27-25-,28-26-,46-43-,60-57? |
| InChIKey |
RJXPLRZIBXQBNX-TXSDQWIGNA-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 |
CCCCCCCCCCCCCC=CC(O)C(COC1OC(CO)C(O)C(O)C1OC(=O)CCCCCCCCCCCCCCCCCCC\C=C/C\C=C/CCCCC)NC(=O)C(O)CCCCC\C=C/C\C=C/C\C=C/CCCCC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
