| SpectraBase Spectrum ID |
Eai9SeRRQB4 |
| Name |
AHexCer (O-26:3)16:1;2O/20:3;O |
| Classification |
Sphingolipids [SP] |
| Comments |
Acylhexosylceramide |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
1109.883399026 u |
| Formula |
C68H119NO10 |
| InChI |
InChI=1S/C68H119NO10/c1-4-7-10-13-16-19-22-24-26-28-29-30-31-32-33-34-36-38-41-44-47-50-53-56-63(73)79-66-65(75)64(74)62(57-70)78-68(66)77-58-59(60(71)54-51-48-45-42-39-21-18-15-12-9-6-3)69-67(76)61(72)55-52-49-46-43-40-37-35-27-25-23-20-17-14-11-8-5-2/h16-17,19-20,24-27,29-30,37,40,51,54,59-62,64-66,68,70-72,74-75H,4-15,18,21-23,28,31-36,38-39,41-50,52-53,55-58H2,1-3H3,(H,69,76)/b19-16-,20-17-,26-24-,27-25-,30-29-,40-37-,54-51? |
| InChIKey |
KTFXCTJQKLLIQI-UKXBWFFTNA-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 |
CCCCCCCCCCCC=CC(O)C(COC1OC(CO)C(O)C(O)C1OC(=O)CCCCCCCCCCCC\C=C/C\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 |
