| SpectraBase Spectrum ID |
J9I0lTOOjF5 |
| Name |
AHexCer (O-24:0)17:1;2O/20:3;O |
| Classification |
Sphingolipids [SP] |
| Comments |
Acylhexosylceramide |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
1101.914699155 u |
| Formula |
C67H123NO10 |
| InChI |
InChI=1S/C67H123NO10/c1-4-7-10-13-16-19-22-25-27-29-30-31-32-33-35-37-40-43-46-49-52-55-62(72)78-65-64(74)63(73)61(56-69)77-67(65)76-57-58(59(70)53-50-47-44-41-38-24-21-18-15-12-9-6-3)68-66(75)60(71)54-51-48-45-42-39-36-34-28-26-23-20-17-14-11-8-5-2/h17,20,26,28,36,39,50,53,58-61,63-65,67,69-71,73-74H,4-16,18-19,21-25,27,29-35,37-38,40-49,51-52,54-57H2,1-3H3,(H,68,75)/b20-17-,28-26-,39-36-,53-50? |
| InChIKey |
SWSSMCJTYFYCPT-SHYAHPFZNA-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+HCOO]- |
| SMILES |
CCCCCCCCCCCCCCCCCCCCCCCC(=O)OC1C(O)C(O)C(CO)OC1OCC(NC(=O)C(O)CCCCC\C=C/C\C=C/C\C=C/CCCCC)C(O)C=CCCCCCCCCCCCC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
