| SpectraBase Spectrum ID |
dea1ubbtTZ |
| Name |
AHexCer (O-18:3)17:1;2O/22:2;O |
| Classification |
Sphingolipids [SP] |
| Comments |
Acylhexosylceramide |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
1041.820798768 u |
| Formula |
C63H111NO10 |
| InChI |
InChI=1S/C63H111NO10/c1-4-7-10-13-16-19-22-25-27-28-29-31-32-35-38-41-44-47-50-56(67)62(71)64-54(55(66)49-46-43-40-37-34-24-21-18-15-12-9-6-3)53-72-63-61(60(70)59(69)57(52-65)73-63)74-58(68)51-48-45-42-39-36-33-30-26-23-20-17-14-11-8-5-2/h8,11,14,16-17,19-20,23,25,27,46,49,54-57,59-61,63,65-67,69-70H,4-7,9-10,12-13,15,18,21-22,24,26,28-45,47-48,50-53H2,1-3H3,(H,64,71)/b11-8+,17-14+,19-16-,23-20+,27-25-,49-46? |
| InChIKey |
APZYIKNQHCNTRS-FGHHAJOLNA-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 |
CCCCCCCCCCCCC=CC(O)C(COC1OC(CO)C(O)C(O)C1OC(=O)CCCCCCCCC\C=C\C=C\C=C\CC)NC(=O)C(O)CCCCCCCCCC\C=C/C\C=C/CCCCC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
