| SpectraBase Spectrum ID |
9ORvdrRfRAL |
| Name |
HexCer 29:3;3O(FA 16:2) |
| Classification |
Sphingolipids [SP] |
| Comments |
Hexosylceramide Esterified omega-hydroxy fatty acid-sphingosine |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
875.648648060 u |
| Formula |
C51H89NO10 |
| InChI |
InChI=1S/C51H89NO10/c1-3-5-7-9-11-13-14-15-19-23-27-31-35-39-47(56)60-40-36-32-28-24-20-17-16-18-22-26-30-34-38-46(55)52-43(44(54)37-33-29-25-21-12-10-8-6-4-2)42-61-51-50(59)49(58)48(57)45(41-53)62-51/h7,9,12-14,17,20-21,33,37,43-45,48-51,53-54,57-59H,3-6,8,10-11,15-16,18-19,22-32,34-36,38-42H2,1-2H3,(H,52,55)/b9-7-,14-13-,20-17-,21-12+,37-33+ |
| InChIKey |
IQEDWXKMFOHDMC-BVWOSKLGNA-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\CC\C=C\C(O)C(COC1OC(CO)C(O)C(O)C1O)NC(=O)CCCCCCC\C=C/CCCCCOC(=O)CCCCCCC\C=C/C\C=C/CCC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
