| SpectraBase Spectrum ID |
Co2OVaSAGtJ |
| Name |
AHexCer (O-26:3)16:1;2O/17:3;O |
| Classification |
Sphingolipids [SP] |
| Comments |
Acylhexosylceramide |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
1067.836448833 u |
| Formula |
C65H113NO10 |
| InChI |
InChI=1S/C65H113NO10/c1-4-7-10-13-16-19-22-24-25-26-27-28-29-30-31-32-33-35-38-41-44-47-50-53-60(70)76-63-62(72)61(71)59(54-67)75-65(63)74-55-56(57(68)51-48-45-42-39-36-21-18-15-12-9-6-3)66-64(73)58(69)52-49-46-43-40-37-34-23-20-17-14-11-8-5-2/h8,11,16-17,19-20,24-25,27-28,34,37,48,51,56-59,61-63,65,67-69,71-72H,4-7,9-10,12-15,18,21-23,26,29-33,35-36,38-47,49-50,52-55H2,1-3H3,(H,66,73)/b11-8+,19-16-,20-17+,25-24-,28-27-,37-34+,51-48? |
| InChIKey |
NDHCQTRMOJTMAE-XWBGIVLHNA-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)CCCCCCCCCCCC\C=C/C\C=C/C\C=C/CCCCC)NC(=O)C(O)CCCCC\C=C\C\C=C\C\C=C\CC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
