| SpectraBase Spectrum ID |
2sqlCJM5cpz |
| Name |
HexCer 32:3;3O/21:1;(2OH) |
| Classification |
Sphingolipids [SP] |
| Comments |
Hexosylceramide alpha-hydroxy fatty acid-phytospingosine |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
991.805148704 u |
| Formula |
C59H109NO10 |
| InChI |
InChI=1S/C59H109NO10/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-25-26-27-28-29-31-32-34-36-38-40-42-44-46-51(62)54(64)50(49-69-59-57(67)56(66)55(65)53(48-61)70-59)60-58(68)52(63)47-45-43-41-39-37-35-33-30-20-18-16-14-12-10-8-6-4-2/h26-27,31-33,35,38,40,50-57,59,61-67H,3-25,28-30,34,36-37,39,41-49H2,1-2H3,(H,60,68)/b27-26+,32-31+,35-33-,40-38+ |
| InChIKey |
YNEDTJYOLCADFM-VWEREQFVNA-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+HCOO]- |
| SMILES |
CCCCCCCCCCCCCCC\C=C\CC\C=C\CC\C=C\CCCC(O)C(O)C(COC1OC(CO)C(O)C(O)C1O)NC(=O)C(O)CCCCCC\C=C/CCCCCCCCCCC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
