| SpectraBase Spectrum ID |
9W5zXGdA4iT |
| Name |
HexCer 21:3;3O/14:1;(2OH) |
| Classification |
Sphingolipids [SP] |
| Comments |
Hexosylceramide alpha-hydroxy fatty acid-phytospingosine |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
739.523447545 u |
| Formula |
C41H73NO10 |
| InChI |
InChI=1S/C41H73NO10/c1-3-5-7-9-11-13-15-16-17-18-19-21-22-24-26-28-33(44)36(46)32(31-51-41-39(49)38(48)37(47)35(30-43)52-41)42-40(50)34(45)29-27-25-23-20-14-12-10-8-6-4-2/h9-12,16-17,21-22,32-39,41,43-49H,3-8,13-15,18-20,23-31H2,1-2H3,(H,42,50)/b11-9+,12-10-,17-16+,22-21+ |
| InChIKey |
IALLLLRFEBPMDH-QXEXSERJNA-N |
| Ion Polarity |
P |
| 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 |
CCCC\C=C/CCCCCCC(O)C(=O)NC(COC1OC(CO)C(O)C(O)C1O)C(O)C(O)CCC\C=C\CC\C=C\CC\C=C\CCCC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
