| SpectraBase Spectrum ID |
bTpO4qzAjD |
| Name |
HexCer 21:3;3O/15:1;(2OH) |
| Classification |
Sphingolipids [SP] |
| Comments |
Hexosylceramide alpha-hydroxy fatty acid-phytospingosine |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
753.539097609 u |
| Formula |
C42H75NO10 |
| InChI |
InChI=1S/C42H75NO10/c1-3-5-7-9-11-13-15-16-17-18-20-21-23-25-27-29-34(45)37(47)33(32-52-42-40(50)39(49)38(48)36(31-44)53-42)43-41(51)35(46)30-28-26-24-22-19-14-12-10-8-6-4-2/h9,11-12,14,16-17,21,23,33-40,42,44-50H,3-8,10,13,15,18-20,22,24-32H2,1-2H3,(H,43,51)/b11-9+,14-12-,17-16+,23-21+ |
| InChIKey |
QAFBTHCURJVOQM-SGUXCTDWNA-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 |
CCCCC\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 |
