| SpectraBase Spectrum ID |
31Bfkv04lsS |
| Name |
HexCer 36:3;3O/12:1;(2OH) |
| Classification |
Sphingolipids [SP] |
| Comments |
Hexosylceramide alpha-hydroxy fatty acid-phytospingosine |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
921.726898382 u |
| Formula |
C54H99NO10 |
| InChI |
InChI=1S/C54H99NO10/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-36-37-39-41-46(57)49(59)45(44-64-54-52(62)51(61)50(60)48(43-56)65-54)55-53(63)47(58)42-40-38-35-12-10-8-6-4-2/h26-27,30-31,34-36,38,45-52,54,56-62H,3-25,28-29,32-33,37,39-44H2,1-2H3,(H,55,63)/b27-26+,31-30+,36-34+,38-35- |
| InChIKey |
LIKKWMQXXNTMPH-UCRHUVRANA-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 |
CCCCCCCCCCCCCCCCCCC\C=C\CC\C=C\CC\C=C\CCCC(O)C(O)C(COC1OC(CO)C(O)C(O)C1O)NC(=O)C(O)CC\C=C/CCCCCC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
