| SpectraBase Spectrum ID |
IV73sI7sqBO |
| Name |
AHexCer (O-18:2)18:1;2O/20:3;O |
| Classification |
Sphingolipids [SP] |
| Comments |
Acylhexosylceramide |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
1027.805148704 u |
| Formula |
C62H109NO10 |
| InChI |
InChI=1S/C62H109NO10/c1-4-7-10-13-16-19-22-25-27-29-31-34-37-40-43-46-49-55(66)61(70)63-53(54(65)48-45-42-39-36-33-30-24-21-18-15-12-9-6-3)52-71-62-60(59(69)58(68)56(51-64)72-62)73-57(67)50-47-44-41-38-35-32-28-26-23-20-17-14-11-8-5-2/h16-17,19-20,23,25-27,31,34,45,48,53-56,58-60,62,64-66,68-69H,4-15,18,21-22,24,28-30,32-33,35-44,46-47,49-52H2,1-3H3,(H,63,70)/b19-16-,20-17+,26-23+,27-25-,34-31-,48-45? |
| InChIKey |
UMBWGHDSXVWSLS-DNIALSQDNA-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)CCCCCCCC\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 |
