| SpectraBase Spectrum ID |
AhZDEmqIZoY |
| Name |
HexCer 9:0;3O/38:2;(2OH) |
| Classification |
Sphingolipids [SP] |
| Comments |
Hexosylceramide alpha-hydroxy fatty acid-phytospingosine |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
911.742548446 u |
| Formula |
C53H101NO10 |
| InChI |
InChI=1S/C53H101NO10/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-39-41-46(57)52(62)54-44(48(58)45(56)40-38-6-4-2)43-63-53-51(61)50(60)49(59)47(42-55)64-53/h17-18,20-21,44-51,53,55-61H,3-16,19,22-43H2,1-2H3,(H,54,62)/b18-17-,21-20- |
| InChIKey |
BULIFRMLAOHUIT-KSWDIIKGNA-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 |
CCCCCCCCCCCCC\C=C/C\C=C/CCCCCCCCCCCCCCCCCCC(O)C(=O)NC(COC1OC(CO)C(O)C(O)C1O)C(O)C(O)CCCCC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
