| SpectraBase Spectrum ID |
1mdsA9Fv2Ux |
| Name |
HexCer 25:3;3O/22:2;(2OH) |
| Classification |
Sphingolipids [SP] |
| Comments |
Hexosylceramide alpha-hydroxy fatty acid-phytospingosine |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
905.695598253 u |
| Formula |
C53H95NO10 |
| InChI |
InChI=1S/C53H95NO10/c1-3-5-7-9-11-13-15-17-19-21-23-25-26-28-30-32-34-36-38-40-45(56)48(58)44(43-63-53-51(61)50(60)49(59)47(42-55)64-53)54-52(62)46(57)41-39-37-35-33-31-29-27-24-22-20-18-16-14-12-10-8-6-4-2/h12,14,16-19,25-26,32,34,44-51,53,55-61H,3-11,13,15,20-24,27-31,33,35-43H2,1-2H3,(H,54,62)/b14-12-,18-16-,19-17+,26-25+,34-32+ |
| InChIKey |
YMCDYENTSQYCBP-BJRHMXOLNA-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 |
CCCCCCCC\C=C\CC\C=C\CC\C=C\CCCC(O)C(O)C(COC1OC(CO)C(O)C(O)C1O)NC(=O)C(O)CCCCCCCCCCC\C=C/C=C\CCCCC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
