| SpectraBase Spectrum ID |
iBjADgXkSc |
| Name |
HexCer 38:0;3O/42:2;(2OH) |
| Classification |
Sphingolipids [SP] |
| Comments |
Hexosylceramide alpha-hydroxy fatty acid-phytospingosine |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
1374.259000571 u |
| Formula |
C86H167NO10 |
| InChI |
InChI=1S/C86H167NO10/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-38-39-40-41-42-44-46-48-50-52-54-56-58-60-62-64-66-68-70-72-74-79(90)85(95)87-77(76-96-86-84(94)83(93)82(92)80(75-88)97-86)81(91)78(89)73-71-69-67-65-63-61-59-57-55-53-51-49-47-45-43-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h35,37,39-40,77-84,86,88-94H,3-34,36,38,41-76H2,1-2H3,(H,87,95)/b37-35-,40-39- |
| InChIKey |
YGRUEBGNYULDBH-OQLXOLHSNA-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 |
CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(O)C(O)C(COC1OC(CO)C(O)C(O)C1O)NC(=O)C(O)CCCCCCCCCCCCCCCCCC\C=C/C\C=C/CCCCCCCCCCCCCCCCC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
