| SpectraBase Spectrum ID |
JSJpctIV7My |
| Name |
AHexCer (O-20:4)16:1;2O/28:0;O |
| Classification |
Sphingolipids [SP] |
| Comments |
Acylhexosylceramide |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
1141.945999283 u |
| Formula |
C70H127NO10 |
| InChI |
InChI=1S/C70H127NO10/c1-4-7-10-13-16-19-22-24-26-28-29-30-31-32-33-34-36-37-39-42-45-48-51-54-57-63(74)69(78)71-61(62(73)56-53-50-47-44-41-21-18-15-12-9-6-3)60-79-70-68(67(77)66(76)64(59-72)80-70)81-65(75)58-55-52-49-46-43-40-38-35-27-25-23-20-17-14-11-8-5-2/h17,20,25,27,38,40,46,49,53,56,61-64,66-68,70,72-74,76-77H,4-16,18-19,21-24,26,28-37,39,41-45,47-48,50-52,54-55,57-60H2,1-3H3,(H,71,78)/b20-17-,27-25-,40-38-,49-46-,56-53? |
| InChIKey |
PVQIYUIVDGWGRQ-LUKSVIQRNA-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 |
CCCCCCCCCCCCCCCCCCCCCCCCCCC(O)C(=O)NC(COC1OC(CO)C(O)C(O)C1OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC)C(O)C=CCCCCCCCCCCC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
