| SpectraBase Spectrum ID |
FquxWNhNr87 |
| Name |
AHexCer (O-20:1)18:1;2O/18:3;O |
| Classification |
Sphingolipids [SP] |
| Comments |
Acylhexosylceramide |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
1029.820798768 u |
| Formula |
C62H111NO10 |
| InChI |
InChI=1S/C62H111NO10/c1-4-7-10-13-16-19-22-25-27-28-29-32-35-38-41-44-47-50-57(67)73-60-59(69)58(68)56(51-64)72-62(60)71-52-53(54(65)48-45-42-39-36-33-30-24-21-18-15-12-9-6-3)63-61(70)55(66)49-46-43-40-37-34-31-26-23-20-17-14-11-8-5-2/h8,11,14,17,20,23,25,27,45,48,53-56,58-60,62,64-66,68-69H,4-7,9-10,12-13,15-16,18-19,21-22,24,26,28-44,46-47,49-52H2,1-3H3,(H,63,70)/b11-8+,17-14+,23-20+,27-25+,48-45? |
| InChIKey |
JXCKFZPATWBLKK-SGDLNDJFNA-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 |
CCCCCCCCCCCCCC=CC(O)C(COC1OC(CO)C(O)C(O)C1OC(=O)CCCCCCCCC\C=C\CCCCCCCC)NC(=O)C(O)CCCCCCCC\C=C\C=C\C=C\CC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
