| SpectraBase Spectrum ID |
7HtRAr2ZdTN |
| Name |
AHexCer (O-14:0)16:1;2O/20:3;O |
| Classification |
Sphingolipids [SP] |
| Comments |
Acylhexosylceramide |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
947.742548446 u |
| Formula |
C56H101NO10 |
| InChI |
InChI=1S/C56H101NO10/c1-4-7-10-13-16-19-22-23-24-25-26-29-31-34-37-40-43-49(60)55(64)57-47(48(59)42-39-36-33-30-27-20-17-14-11-8-5-2)46-65-56-54(53(63)52(62)50(45-58)66-56)67-51(61)44-41-38-35-32-28-21-18-15-12-9-6-3/h16,19,23-24,26,29,39,42,47-50,52-54,56,58-60,62-63H,4-15,17-18,20-22,25,27-28,30-38,40-41,43-46H2,1-3H3,(H,57,64)/b19-16-,24-23-,29-26-,42-39? |
| InChIKey |
HJSSNISSJKJYGA-KUJGZNKXNA-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+CH3COO]- |
| SMILES |
CCCCCCCCCCCCCC(=O)OC1C(O)C(O)C(CO)OC1OCC(NC(=O)C(O)CCCCC\C=C/C\C=C/C\C=C/CCCCC)C(O)C=CCCCCCCCCCCC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
