SpectraBase Spectrum ID |
HsSjZVCUxSn |
Name |
HexCer 12:2;2O/26:2 |
Classification |
Sphingolipids [SP] |
Comments |
Hexosylceramide non-hydroxyfatty acid-sphingosine |
Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
Exact Mass |
749.580568500 u |
Formula |
C44H79NO8 |
InChI |
InChI=1S/C44H79NO8/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-28-30-32-34-40(48)45-37(38(47)33-31-29-27-10-8-6-4-2)36-52-44-43(51)42(50)41(49)39(35-46)53-44/h8,10,13-14,16-17,31,33,37-39,41-44,46-47,49-51H,3-7,9,11-12,15,18-30,32,34-36H2,1-2H3,(H,45,48)/b10-8+,14-13-,17-16-,33-31+ |
InChIKey |
KLBMJDXKUZXMGM-MPXOTPMUNA-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-H]- |
SMILES |
CCCCCCC\C=C/C\C=C/CCCCCCCCCCCCCC(=O)NC(COC1OC(CO)C(O)C(O)C1O)C(O)\C=C\CC\C=C\CCC |
Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |