| SpectraBase Spectrum ID |
62TjPCIbCj5 |
| Name |
AHexCer (O-30:2)16:1;2O/20:3;O |
| Classification |
Sphingolipids [SP] |
| Comments |
Acylhexosylceramide |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
1167.961649348 u |
| Formula |
C72H129NO10 |
| InChI |
InChI=1S/C72H129NO10/c1-4-7-10-13-16-19-22-24-26-28-29-30-31-32-33-34-35-36-37-38-40-42-45-48-51-54-57-60-67(77)83-70-69(79)68(78)66(61-74)82-72(70)81-62-63(64(75)58-55-52-49-46-43-21-18-15-12-9-6-3)73-71(80)65(76)59-56-53-50-47-44-41-39-27-25-23-20-17-14-11-8-5-2/h16-17,19-20,24-27,41,44,55,58,63-66,68-70,72,74-76,78-79H,4-15,18,21-23,28-40,42-43,45-54,56-57,59-62H2,1-3H3,(H,73,80)/b19-16-,20-17-,26-24-,27-25-,44-41-,58-55? |
| InChIKey |
LKSSEBDOJADTNS-WHXMKQMNNA-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)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 |
