SpectraBase Spectrum ID |
EVSJwlV1OSz |
Name |
AHexCer (O-14:0)17:1;2O/20:3;O |
Classification |
Sphingolipids [SP] |
Comments |
Acylhexosylceramide |
Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
Exact Mass |
961.758198511 u |
Formula |
C57H103NO10 |
InChI |
InChI=1S/C57H103NO10/c1-4-7-10-13-16-19-22-24-25-26-27-30-32-35-38-41-44-50(61)56(65)58-48(49(60)43-40-37-34-31-29-23-20-17-14-11-8-5-2)47-66-57-55(54(64)53(63)51(46-59)67-57)68-52(62)45-42-39-36-33-28-21-18-15-12-9-6-3/h16,19,24-25,27,30,40,43,48-51,53-55,57,59-61,63-64H,4-15,17-18,20-23,26,28-29,31-39,41-42,44-47H2,1-3H3,(H,58,65)/b19-16-,25-24-,30-27-,43-40? |
InChIKey |
XLOBJJPFUQKORP-SUNBVPRONA-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=CCCCCCCCCCCCC |
Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |