| SpectraBase Spectrum ID |
GwffwW04NkF |
| Name |
HexCer 35:0;3O/30:2;(2OH) |
| Classification |
Sphingolipids [SP] |
| Comments |
Hexosylceramide alpha-hydroxy fatty acid-phytospingosine |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
1164.024249605 u |
| Formula |
C71H137NO10 |
| InChI |
InChI=1S/C71H137NO10/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-32-33-35-36-38-40-42-44-46-48-50-52-54-56-58-63(74)66(76)62(61-81-71-69(79)68(78)67(77)65(60-73)82-71)72-70(80)64(75)59-57-55-53-51-49-47-45-43-41-39-37-34-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h24,26,30,34,62-69,71,73-79H,3-23,25,27-29,31-33,35-61H2,1-2H3,(H,72,80)/b26-24-,34-30- |
| InChIKey |
ITCHBBFOJAFNAX-FVQAQLIUNA-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 |
CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(O)C(O)C(COC1OC(CO)C(O)C(O)C1O)NC(=O)C(O)CCCCCCCCCCCC\C=C/C\C=C/CCCCCCCCCCC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
